3,4-dihydroxycyclobut-3-ene-1,2-dione
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 | 171.74 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 181.66 | 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 | 82.45 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 115.71 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 167.81 | J mol-1 K-1 |
| Rotational | 117.90 | J mol-1 K-1 |
| Vibrational | 71.84 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 357.55 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -420.80 | kJ mol-1 |
Molecular Orbitals
- 1 -553.83 eV View
- 2 -553.83 eV View
- 3 -552.57 eV View
- 4 -552.56 eV View
- 5 -303.22 eV View
- 6 -303.21 eV View
- 7 -302.31 eV View
- 8 -302.29 eV View
- 9 -37.82 eV View
- 10 -37.34 eV View
- 11 -36.95 eV View
- 12 -36.57 eV View
- 13 -29.79 eV View
- 14 -21.99 eV View
- 15 -21.66 eV View
- 16 -19.48 eV View
- 17 -17.46 eV View
- 18 -17.09 eV View
- 19 -16.09 eV View
- 20 -15.39 eV View
- 21 -14.66 eV View
- 22 -14.61 eV View
- 23 -13.69 eV View
- 24 -13.31 eV View
- 25 -12.60 eV View
- 26 -11.73 eV View
- 27 -11.22 eV View
- 28 -7.84 eV View
- 29 -6.91 eV View
- 30 6.19 eV View
- 31 6.65 eV View
- 32 12.50 eV View
- 33 13.78 eV View
- 34 14.40 eV View
- 35 15.36 eV View
- 36 16.41 eV View
- 37 17.36 eV View
- 38 18.61 eV View
- 39 20.76 eV View
- 40 25.58 eV View
- 41 25.95 eV View
- 42 34.12 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 98.53 cm-1 View
- 2 126.32 cm-1 View
- 3 241.20 cm-1 View
- 4 266.77 cm-1 View
- 5 270.03 cm-1 View
- 6 301.63 cm-1 View
- 7 319.73 cm-1 View
- 8 487.07 cm-1 View
- 9 497.06 cm-1 View
- 10 580.61 cm-1 View
- 11 687.76 cm-1 View
- 12 756.94 cm-1 View
- 13 785.95 cm-1 View
- 14 905.16 cm-1 View
- 15 994.67 cm-1 View
- 16 1153.67 cm-1 View
- 17 1362.50 cm-1 View
- 18 1440.92 cm-1 View
- 19 1552.88 cm-1 View
- 20 1879.16 cm-1 View
- 21 2057.64 cm-1 View
- 22 2115.78 cm-1 View
- 23 3879.49 cm-1 View
- 24 3883.09 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -27.62 | kJ mol-1 |
| Polar Solvation Energy | -36.64 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.99 | kJ mol-1 |
| Surface Area | 105.85 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 5.81 | Debye |