1-oxacycloprop-2-yne
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 | 146.78 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 156.69 | 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 | 14.97 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 48.23 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 155.95 | J mol-1 K-1 |
| Rotational | 88.96 | J mol-1 K-1 |
| Vibrational | 3.88 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 248.79 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -33.96 | kJ mol-1 |
Molecular Orbitals
- 1 -552.17 eV View
- 2 -301.92 eV View
- 3 -301.92 eV View
- 4 -36.79 eV View
- 5 -23.85 eV View
- 6 -22.30 eV View
- 7 -17.77 eV View
- 8 -16.20 eV View
- 9 -13.58 eV View
- 10 -12.77 eV View
- 11 -10.44 eV View
- 12 -9.89 eV View
- 13 12.20 eV View
- 14 15.91 eV View
- 15 16.79 eV View
- 16 18.23 eV View
- 17 18.24 eV View
- 18 21.60 eV View
- 19 21.94 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 790.55 cm-1 View
- 2 891.24 cm-1 View
- 3 917.95 cm-1 View
- 4 932.48 cm-1 View
- 5 1009.50 cm-1 View
- 6 1069.63 cm-1 View
- 7 1142.56 cm-1 View
- 8 1178.16 cm-1 View
- 9 1300.35 cm-1 View
- 10 1358.33 cm-1 View
- 11 1575.87 cm-1 View
- 12 3036.96 cm-1 View
- 13 3052.42 cm-1 View
- 14 3061.20 cm-1 View
- 15 3062.95 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 | -3.69 | kJ mol-1 |
| Polar Solvation Energy | -10.09 | kJ mol-1 |
| Nonpolar Solvation Energy | 6.40 | kJ mol-1 |
| Surface Area | 64.12 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.08 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]