Molecule SMILES: OC1C(CC1=O)C1CO1
Rotational constants A, B, C (GHz): 3.33433, 1.09378, 0.9128
Dipole moment mu (Debye): 2.9154
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1256.0956
Zero-point vibrational energy (Hartree): 0.133938
Internal energy at 0 K (Hartree): -458.936863
Internal energy at 298.15 K (Hartree): -458.928145
Enthalpy at 298.15 K (Hartree): -458.9272
Free energy at 298.15 K (Hartree): -458.970808
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1669.3684677901
Atomization energy at 298.15 K (kcal/mol): -1679.00700603
Atomization enthalpy at 298.15 K (kcal/mol): -1688.4892945291
Atomization free energy at 298.15 K (kcal/mol): -1554.273277046