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 | 226.75 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 236.66 | 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 | 44.57 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 77.83 | 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 | 40.47 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 300.83 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -222.81 | 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 -24.92 eV View
- 8 -18.64 eV View
- 9 -16.05 eV View
- 10 -15.84 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 16.56 eV View
- 19 18.38 eV View
- 20 18.42 eV View
- 21 18.75 eV View
- 22 19.45 eV View
- 23 19.65 eV View
- 24 20.19 eV View
- 25 21.90 eV View
- 26 27.73 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 90.91 cm-1 View
- 2 115.75 cm-1 View
- 3 389.86 cm-1 View
- 4 521.46 cm-1 View
- 5 537.86 cm-1 View
- 6 890.86 cm-1 View
- 7 929.31 cm-1 View
- 8 944.17 cm-1 View
- 9 1033.29 cm-1 View
- 10 1059.58 cm-1 View
- 11 1274.32 cm-1 View
- 12 1373.77 cm-1 View
- 13 1385.14 cm-1 View
- 14 1391.74 cm-1 View
- 15 1395.52 cm-1 View
- 16 1399.06 cm-1 View
- 17 1411.80 cm-1 View
- 18 1978.80 cm-1 View
- 19 3082.65 cm-1 View
- 20 3083.20 cm-1 View
- 21 3089.96 cm-1 View
- 22 3091.38 cm-1 View
- 23 3180.76 cm-1 View
- 24 3181.10 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -5.99 | kJ mol-1 |
| Polar Solvation Energy | -16.57 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.58 | kJ mol-1 |
| Surface Area | 81.78 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.51 | Debye |