Molecule SMILES: OC1CC(O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.31459, 1.6391, 1.20107
Dipole moment mu (Debye): 2.1632
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1048.5782
Zero-point vibrational energy (Hartree): 0.135056
Internal energy at 0 K (Hartree): -496.117978
Internal energy at 298.15 K (Hartree): -496.109314
Enthalpy at 298.15 K (Hartree): -496.108369
Free energy at 298.15 K (Hartree): -496.151432
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1646.3439075621
Atomization energy at 298.15 K (kcal/mol): -1656.015703779
Atomization enthalpy at 298.15 K (kcal/mol): -1665.497992278
Atomization free energy at 298.15 K (kcal/mol): -1530.684586227