Molecule SMILES: OC1CC(=O)C1O
Rotational constants A, B, C (GHz): 3.5504, 2.78274, 1.94873
Dipole moment mu (Debye): 4.0868
Isotropic polarizability alpha (Bohr^3): 50.32
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 665.1631
Zero-point vibrational energy (Hartree): 0.100182
Internal energy at 0 K (Hartree): -381.582831
Internal energy at 298.15 K (Hartree): -381.575897
Enthalpy at 298.15 K (Hartree): -381.574953
Free energy at 298.15 K (Hartree): -381.613596
Heat capacity at 298.15 K (cal/mol K): 25.294
Atomization energy at 0 K (kcal/mol): -1255.2489233121
Atomization energy at 298.15 K (kcal/mol): -1262.4514716141
Atomization enthalpy at 298.15 K (kcal/mol): -1269.56365862
Atomization free energy at 298.15 K (kcal/mol): -1169.78345253