Cyclohexane-1,3-dione
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 | 352.97 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 362.89 | 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 | 86.22 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 119.48 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 167.60 | J mol-1 K-1 |
| Rotational | 117.67 | J mol-1 K-1 |
| Vibrational | 70.06 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 355.33 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -365.98 | kJ mol-1 |
Molecular Orbitals
- 1 -551.78 eV View
- 2 -551.78 eV View
- 3 -302.76 eV View
- 4 -302.76 eV View
- 5 -301.11 eV View
- 6 -301.04 eV View
- 7 -301.04 eV View
- 8 -301.04 eV View
- 9 -36.31 eV View
- 10 -36.17 eV View
- 11 -29.28 eV View
- 12 -26.45 eV View
- 13 -25.67 eV View
- 14 -22.18 eV View
- 15 -19.61 eV View
- 16 -18.43 eV View
- 17 -17.23 eV View
- 18 -16.42 eV View
- 19 -16.17 eV View
- 20 -15.04 eV View
- 21 -14.83 eV View
- 22 -14.22 eV View
- 23 -14.07 eV View
- 24 -13.59 eV View
- 25 -12.69 eV View
- 26 -12.37 eV View
- 27 -11.05 eV View
- 28 -10.57 eV View
- 29 -9.03 eV View
- 30 -8.68 eV View
- 31 7.49 eV View
- 32 8.10 eV View
- 33 15.73 eV View
- 34 16.27 eV View
- 35 16.36 eV View
- 36 16.99 eV View
- 37 17.03 eV View
- 38 17.25 eV View
- 39 18.57 eV View
- 40 18.73 eV View
- 41 19.66 eV View
- 42 20.58 eV View
- 43 20.80 eV View
- 44 20.97 eV View
- 45 22.20 eV View
- 46 22.60 eV View
- 47 26.72 eV View
- 48 27.95 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 50.88 cm-1 View
- 2 76.84 cm-1 View
- 3 259.87 cm-1 View
- 4 388.14 cm-1 View
- 5 429.66 cm-1 View
- 6 439.81 cm-1 View
- 7 530.52 cm-1 View
- 8 538.88 cm-1 View
- 9 560.19 cm-1 View
- 10 596.49 cm-1 View
- 11 810.24 cm-1 View
- 12 854.71 cm-1 View
- 13 876.77 cm-1 View
- 14 921.51 cm-1 View
- 15 930.68 cm-1 View
- 16 994.16 cm-1 View
- 17 1014.64 cm-1 View
- 18 1058.99 cm-1 View
- 19 1084.23 cm-1 View
- 20 1105.29 cm-1 View
- 21 1141.90 cm-1 View
- 22 1147.31 cm-1 View
- 23 1226.20 cm-1 View
- 24 1255.60 cm-1 View
- 25 1298.49 cm-1 View
- 26 1341.03 cm-1 View
- 27 1349.97 cm-1 View
- 28 1353.27 cm-1 View
- 29 1371.82 cm-1 View
- 30 1379.06 cm-1 View
- 31 1400.01 cm-1 View
- 32 1417.41 cm-1 View
- 33 1967.99 cm-1 View
- 34 1990.04 cm-1 View
- 35 2949.39 cm-1 View
- 36 2950.52 cm-1 View
- 37 2955.21 cm-1 View
- 38 2963.80 cm-1 View
- 39 3029.64 cm-1 View
- 40 3034.30 cm-1 View
- 41 3037.56 cm-1 View
- 42 3043.78 cm-1 View
Jmol._Canvas2D (JSmol) "jmol_vib"[x]
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -9.86 | kJ mol-1 |
| Polar Solvation Energy | -27.87 | kJ mol-1 |
| Nonpolar Solvation Energy | 18.06 | kJ mol-1 |
| Surface Area | 110.42 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.17 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]