Molecule SMILES: OC1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.77857, 2.26281, 1.70441
Dipole moment mu (Debye): 1.0151
Isotropic polarizability alpha (Bohr^3): 50.46
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 703.6578
Zero-point vibrational energy (Hartree): 0.100187
Internal energy at 0 K (Hartree): -381.581478
Internal energy at 298.15 K (Hartree): -381.574371
Enthalpy at 298.15 K (Hartree): -381.573427
Free energy at 298.15 K (Hartree): -381.612486
Heat capacity at 298.15 K (cal/mol K): 25.358
Atomization energy at 0 K (kcal/mol): -1254.3999036351
Atomization energy at 298.15 K (kcal/mol): -1261.49389288
Atomization enthalpy at 298.15 K (kcal/mol): -1268.606079886
Atomization free energy at 298.15 K (kcal/mol): -1169.08691754