Propan-2-one
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 | 226.77 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 236.68 | 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 | 44.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 77.82 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 159.39 | J mol-1 K-1 |
| Rotational | 100.97 | J mol-1 K-1 |
| Vibrational | 40.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 300.85 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -222.86 | kJ mol-1 |
Molecular Orbitals
- 1 -551.57 eV View
- 2 -302.61 eV View
- 3 -300.66 eV View
- 4 -300.66 eV View
- 5 -36.00 eV View
- 6 -26.89 eV View
- 7 -24.91 eV View
- 8 -18.64 eV View
- 9 -16.05 eV View
- 10 -15.85 eV View
- 11 -15.56 eV View
- 12 -14.15 eV View
- 13 -13.40 eV View
- 14 -13.10 eV View
- 15 -10.72 eV View
- 16 -8.87 eV View
- 17 8.03 eV View
- 18 16.54 eV View
- 19 18.39 eV View
- 20 18.45 eV View
- 21 18.76 eV View
- 22 19.44 eV View
- 23 19.62 eV View
- 24 20.20 eV View
- 25 21.90 eV View
- 26 27.73 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 89.34 cm-1 View
- 2 117.35 cm-1 View
- 3 390.03 cm-1 View
- 4 522.34 cm-1 View
- 5 537.68 cm-1 View
- 6 891.62 cm-1 View
- 7 928.54 cm-1 View
- 8 943.19 cm-1 View
- 9 1033.71 cm-1 View
- 10 1060.25 cm-1 View
- 11 1274.57 cm-1 View
- 12 1373.99 cm-1 View
- 13 1385.03 cm-1 View
- 14 1391.91 cm-1 View
- 15 1396.27 cm-1 View
- 16 1399.34 cm-1 View
- 17 1411.37 cm-1 View
- 18 1979.10 cm-1 View
- 19 3082.95 cm-1 View
- 20 3083.49 cm-1 View
- 21 3089.93 cm-1 View
- 22 3091.34 cm-1 View
- 23 3180.88 cm-1 View
- 24 3181.31 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -5.53 | kJ mol-1 |
| Polar Solvation Energy | -16.67 | kJ mol-1 |
| Nonpolar Solvation Energy | 11.12 | kJ mol-1 |
| Surface Area | 82.21 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.51 | Debye |