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 | 306.39 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 316.30 | 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 | 49.22 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 82.48 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 159.82 | J mol-1 K-1 |
| Rotational | 102.69 | J mol-1 K-1 |
| Vibrational | 39.77 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 302.28 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 1828.97 | kJ mol-1 |
Molecular Orbitals
- 1 -435.53 eV View
- 2 -435.53 eV View
- 3 -314.38 eV View
- 4 -314.36 eV View
- 5 -47.04 eV View
- 6 -46.60 eV View
- 7 -38.74 eV View
- 8 -33.39 eV View
- 9 -32.61 eV View
- 10 -31.92 eV View
- 11 -31.70 eV View
- 12 -31.48 eV View
- 13 -29.97 eV View
- 14 -26.83 eV View
- 15 -25.70 eV View
- 16 -21.38 eV View
- 17 -4.33 eV View
- 18 0.44 eV View
- 19 2.85 eV View
- 20 3.00 eV View
- 21 3.98 eV View
- 22 4.10 eV View
- 23 5.01 eV View
- 24 5.11 eV View
- 25 5.35 eV View
- 26 6.31 eV View
- 27 10.99 eV View
- 28 14.92 eV View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -892.87 | kJ mol-1 |
| Polar Solvation Energy | -903.06 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.24 | kJ mol-1 |
| Surface Area | 80.63 | Å2 |
| Charge of Molecule | 2 | |
| Dipole | 3.67 | Debye |