Cyclohexa-1,3-dien-5-yne
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 | 202.76 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 212.68 | 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 | 42.81 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 76.07 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.76 | J mol-1 K-1 |
| Rotational | 106.00 | J mol-1 K-1 |
| Vibrational | 18.17 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 286.93 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 542.92 | kJ mol-1 |
Molecular Orbitals
- 1 -300.98 eV View
- 2 -300.98 eV View
- 3 -300.38 eV View
- 4 -300.37 eV View
- 5 -299.34 eV View
- 6 -299.29 eV View
- 7 -30.09 eV View
- 8 -26.24 eV View
- 9 -25.59 eV View
- 10 -21.16 eV View
- 11 -19.78 eV View
- 12 -17.23 eV View
- 13 -15.95 eV View
- 14 -15.12 eV View
- 15 -13.29 eV View
- 16 -13.02 eV View
- 17 -12.89 eV View
- 18 -7.93 eV View
- 19 -7.88 eV View
- 20 -7.81 eV View
- 21 5.47 eV View
- 22 6.64 eV View
- 23 8.20 eV View
- 24 14.57 eV View
- 25 16.17 eV View
- 26 17.55 eV View
- 27 19.13 eV View
- 28 19.38 eV View
- 29 22.28 eV View
- 30 22.85 eV View
- 31 24.43 eV View
- 32 25.85 eV View
- 33 31.32 eV View
- 34 34.18 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 374.22 cm-1 View
- 2 442.12 cm-1 View
- 3 552.03 cm-1 View
- 4 609.74 cm-1 View
- 5 644.36 cm-1 View
- 6 758.66 cm-1 View
- 7 858.54 cm-1 View
- 8 880.60 cm-1 View
- 9 939.31 cm-1 View
- 10 991.21 cm-1 View
- 11 1037.45 cm-1 View
- 12 1098.06 cm-1 View
- 13 1139.41 cm-1 View
- 14 1169.63 cm-1 View
- 15 1236.90 cm-1 View
- 16 1303.81 cm-1 View
- 17 1536.16 cm-1 View
- 18 1557.68 cm-1 View
- 19 1657.37 cm-1 View
- 20 2091.32 cm-1 View
- 21 3057.23 cm-1 View
- 22 3069.23 cm-1 View
- 23 3113.12 cm-1 View
- 24 3114.81 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 2.12 | kJ mol-1 |
| Polar Solvation Energy | -6.68 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.82 | kJ mol-1 |
| Surface Area | 90.78 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.09 | Debye |