Molecule SMILES: OC1C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 3.38428, 1.56585, 1.42693
Dipole moment mu (Debye): 1.0319
Isotropic polarizability alpha (Bohr^3): 56.6
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 895.6106
Zero-point vibrational energy (Hartree): 0.103873
Internal energy at 0 K (Hartree): -456.787949
Internal energy at 298.15 K (Hartree): -456.779553
Enthalpy at 298.15 K (Hartree): -456.778609
Free energy at 298.15 K (Hartree): -456.820985
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1343.4384106631
Atomization energy at 298.15 K (kcal/mol): -1350.612093551
Atomization enthalpy at 298.15 K (kcal/mol): -1358.3166490531
Atomization free energy at 298.15 K (kcal/mol): -1250.014870743