Molecule SMILES: CC1C(O)C1(O)CO
Rotational constants A, B, C (GHz): 3.21451, 1.48654, 1.3361
Dipole moment mu (Debye): 3.086
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1005.0652
Zero-point vibrational energy (Hartree): 0.151729
Internal energy at 0 K (Hartree): -422.050851
Internal energy at 298.15 K (Hartree): -422.0417
Enthalpy at 298.15 K (Hartree): -422.040756
Free energy at 298.15 K (Hartree): -422.084261
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1644.4023947161
Atomization energy at 298.15 K (kcal/mol): -1654.657146794
Atomization enthalpy at 298.15 K (kcal/mol): -1664.733686316
Atomization free energy at 298.15 K (kcal/mol): -1524.72764329