Molecule SMILES: COC1C(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.00128, 1.69605, 1.11864
Dipole moment mu (Debye): 2.7672
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1110.5675
Zero-point vibrational energy (Hartree): 0.133197
Internal energy at 0 K (Hartree): -496.0752
Internal energy at 298.15 K (Hartree): -496.06571
Enthalpy at 298.15 K (Hartree): -496.064766
Free energy at 298.15 K (Hartree): -496.109436
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1619.5003275601
Atomization energy at 298.15 K (kcal/mol): -1628.653801343
Atomization enthalpy at 298.15 K (kcal/mol): -1638.136717351
Atomization free energy at 298.15 K (kcal/mol): -1504.331718263