Molecule SMILES: OC1C2CC(O)C1C2=O
Rotational constants A, B, C (GHz): 2.70686, 1.56098, 1.32354
Dipole moment mu (Debye): 2.9434
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 993.4509
Zero-point vibrational energy (Hartree): 0.137087
Internal energy at 0 K (Hartree): -458.957511
Internal energy at 298.15 K (Hartree): -458.949963
Enthalpy at 298.15 K (Hartree): -458.949019
Free energy at 298.15 K (Hartree): -458.989174
Heat capacity at 298.15 K (cal/mol K): 30.219
Atomization energy at 0 K (kcal/mol): -1682.3252736221
Atomization energy at 298.15 K (kcal/mol): -1692.697997392
Atomization enthalpy at 298.15 K (kcal/mol): -1702.1809134
Atomization free energy at 298.15 K (kcal/mol): -1565.79810734