Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 437.07 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 446.98 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 103.43 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 136.69 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 167.93 | J mol-1 K-1 |
| Rotational | 121.37 | J mol-1 K-1 |
| Vibrational | 100.70 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 390.00 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -590.42 | kJ mol-1 |
Molecular Orbitals
- 1 -537.99 eV View
- 2 -537.83 eV View
- 3 -297.84 eV View
- 4 -297.59 eV View
- 5 -296.91 eV View
- 6 -295.92 eV View
- 7 -294.28 eV View
- 8 -293.93 eV View
- 9 -26.86 eV View
- 10 -25.19 eV View
- 11 -23.44 eV View
- 12 -22.83 eV View
- 13 -20.17 eV View
- 14 -17.82 eV View
- 15 -16.45 eV View
- 16 -13.63 eV View
- 17 -12.44 eV View
- 18 -11.69 eV View
- 19 -10.98 eV View
- 20 -10.67 eV View
- 21 -9.92 eV View
- 22 -9.27 eV View
- 23 -8.67 eV View
- 24 -8.04 eV View
- 25 -7.48 eV View
- 26 -7.35 eV View
- 27 -6.01 eV View
- 28 -4.22 eV View
- 29 -4.02 eV View
- 30 0.73 eV View
- 31 1.01 eV View
- 32 2.26 eV View
- 33 17.95 eV View
- 34 18.89 eV View
- 35 19.37 eV View
- 36 20.95 eV View
- 37 21.01 eV View
- 38 21.83 eV View
- 39 22.68 eV View
- 40 23.03 eV View
- 41 23.16 eV View
- 42 23.54 eV View
- 43 23.85 eV View
- 44 24.75 eV View
- 45 24.94 eV View
- 46 25.40 eV View
- 47 25.84 eV View
- 48 26.54 eV View
- 49 26.77 eV View
- 50 34.02 eV View
- 51 36.50 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -282.86 | kJ mol-1 |
| Polar Solvation Energy | -303.76 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.90 | kJ mol-1 |
| Surface Area | 126.53 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 14.94 | Debye |