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 | 363.30 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 373.22 | 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 | 90.61 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 123.87 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.31 | J mol-1 K-1 |
| Rotational | 117.59 | J mol-1 K-1 |
| Vibrational | 97.21 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 381.11 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -569.70 | kJ mol-1 |
Molecular Orbitals
- 1 -537.93 eV View
- 2 -537.92 eV View
- 3 -297.35 eV View
- 4 -296.98 eV View
- 5 -296.03 eV View
- 6 -294.26 eV View
- 7 -293.93 eV View
- 8 -26.86 eV View
- 9 -24.47 eV View
- 10 -23.44 eV View
- 11 -21.57 eV View
- 12 -18.37 eV View
- 13 -16.46 eV View
- 14 -12.97 eV View
- 15 -11.80 eV View
- 16 -11.15 eV View
- 17 -10.64 eV View
- 18 -9.72 eV View
- 19 -8.73 eV View
- 20 -8.06 eV View
- 21 -7.77 eV View
- 22 -7.28 eV View
- 23 -6.08 eV View
- 24 -4.26 eV View
- 25 -4.02 eV View
- 26 0.78 eV View
- 27 0.98 eV View
- 28 2.25 eV View
- 29 17.83 eV View
- 30 19.57 eV View
- 31 20.39 eV View
- 32 21.75 eV View
- 33 22.01 eV View
- 34 22.53 eV View
- 35 23.47 eV View
- 36 23.96 eV View
- 37 24.15 eV View
- 38 24.75 eV View
- 39 25.89 eV View
- 40 25.92 eV View
- 41 26.18 eV View
- 42 26.36 eV View
- 43 33.95 eV View
- 44 36.57 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -286.41 | kJ mol-1 |
| Polar Solvation Energy | -306.72 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.31 | kJ mol-1 |
| Surface Area | 105.69 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 11.92 | Debye |