benzene oxidane
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 | 336.36 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 346.27 | 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 | 97.98 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 131.24 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 165.68 | J mol-1 K-1 |
| Rotational | 124.64 | J mol-1 K-1 |
| Vibrational | 149.33 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 439.65 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -125.69 | kJ mol-1 |
Molecular Orbitals
- 1 -550.60 eV View
- 2 -300.18 eV View
- 3 -300.18 eV View
- 4 -300.18 eV View
- 5 -300.17 eV View
- 6 -300.17 eV View
- 7 -300.16 eV View
- 8 -34.46 eV View
- 9 -29.79 eV View
- 10 -26.05 eV View
- 11 -26.05 eV View
- 12 -20.89 eV View
- 13 -20.89 eV View
- 14 -18.03 eV View
- 15 -17.01 eV View
- 16 -16.09 eV View
- 17 -15.16 eV View
- 18 -14.55 eV View
- 19 -14.55 eV View
- 20 -12.54 eV View
- 21 -12.11 eV View
- 22 -11.80 eV View
- 23 -11.80 eV View
- 24 -10.56 eV View
- 25 -7.71 eV View
- 26 -7.71 eV View
- 27 7.28 eV View
- 28 7.28 eV View
- 29 13.72 eV View
- 30 15.40 eV View
- 31 16.51 eV View
- 32 17.35 eV View
- 33 17.35 eV View
- 34 19.37 eV View
- 35 19.86 eV View
- 36 19.87 eV View
- 37 20.68 eV View
- 38 23.88 eV View
- 39 23.88 eV View
- 40 24.40 eV View
- 41 24.40 eV View
- 42 29.69 eV View
- 43 31.29 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 11.27 cm-1 View
- 2 18.66 cm-1 View
- 3 22.48 cm-1 View
- 4 78.21 cm-1 View
- 5 108.59 cm-1 View
- 6 160.67 cm-1 View
- 7 356.00 cm-1 View
- 8 356.52 cm-1 View
- 9 619.23 cm-1 View
- 10 620.41 cm-1 View
- 11 620.56 cm-1 View
- 12 715.15 cm-1 View
- 13 850.30 cm-1 View
- 14 850.46 cm-1 View
- 15 975.92 cm-1 View
- 16 978.22 cm-1 View
- 17 978.46 cm-1 View
- 18 1024.34 cm-1 View
- 19 1068.71 cm-1 View
- 20 1068.85 cm-1 View
- 21 1147.83 cm-1 View
- 22 1148.05 cm-1 View
- 23 1154.48 cm-1 View
- 24 1225.07 cm-1 View
- 25 1229.54 cm-1 View
- 26 1303.07 cm-1 View
- 27 1547.39 cm-1 View
- 28 1547.56 cm-1 View
- 29 1743.39 cm-1 View
- 30 1785.34 cm-1 View
- 31 1785.50 cm-1 View
- 32 3055.13 cm-1 View
- 33 3059.35 cm-1 View
- 34 3059.68 cm-1 View
- 35 3072.62 cm-1 View
- 36 3072.95 cm-1 View
- 37 3084.72 cm-1 View
- 38 3866.01 cm-1 View
- 39 3986.84 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 64.58 | kJ mol-1 |
| Polar Solvation Energy | -19.98 | kJ mol-1 |
| Nonpolar Solvation Energy | 84.56 | kJ mol-1 |
| Surface Area | 128.60 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.88 | Debye |