1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one

Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational265.31kJ mol-1
Total (Trans. + Rot. + Vib.)275.22kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational93.01J mol-1 K-1
Total (Trans. + Rot. + Vib.)126.27J mol-1 K-1
Entropy
PropertyValueUnit
Translational170.02J mol-1 K-1
Rotational121.55J mol-1 K-1
Vibrational62.80J mol-1 K-1
Total (Trans. + Rot. + Vib.)354.37J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation201.61kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 102.66 cm-1 View
  • 2 215.54 cm-1 View
  • 3 227.86 cm-1 View
  • 4 305.12 cm-1 View
  • 5 376.12 cm-1 View
  • 6 440.86 cm-1 View
  • 7 485.41 cm-1 View
  • 8 495.19 cm-1 View
  • 9 567.92 cm-1 View
  • 10 612.15 cm-1 View
  • 11 686.78 cm-1 View
  • 12 737.01 cm-1 View
  • 13 777.04 cm-1 View
  • 14 801.11 cm-1 View
  • 15 841.89 cm-1 View
  • 16 877.93 cm-1 View
  • 17 901.01 cm-1 View
  • 18 905.82 cm-1 View
  • 19 947.88 cm-1 View
  • 20 1008.93 cm-1 View
  • 21 1068.18 cm-1 View
  • 22 1148.65 cm-1 View
  • 23 1176.69 cm-1 View
  • 24 1208.58 cm-1 View
  • 25 1260.70 cm-1 View
  • 26 1318.52 cm-1 View
  • 27 1346.59 cm-1 View
  • 28 1464.63 cm-1 View
  • 29 1701.99 cm-1 View
  • 30 1788.54 cm-1 View
  • 31 1820.65 cm-1 View
  • 32 1974.95 cm-1 View
  • 33 2979.57 cm-1 View
  • 34 3071.03 cm-1 View
  • 35 3382.52 cm-1 View
  • 36 3390.30 cm-1 View

Aqueous Solvation Energy at 298.15 K


Surface
Dipole
Translucent Molecule
PropertyValueUnit
Total Solvation Energy-35.89kJ mol-1
Polar Solvation Energy-53.67kJ mol-1
Nonpolar Solvation Energy17.77kJ mol-1
Surface Area117.75Å2
Charge of Molecule0
Dipole8.55Debye