Molecule SMILES: OC1(CC(=O)C1)C1CO1
Rotational constants A, B, C (GHz): 3.08625, 1.18128, 1.04075
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1169.6061
Zero-point vibrational energy (Hartree): 0.13283
Internal energy at 0 K (Hartree): -458.937722
Internal energy at 298.15 K (Hartree): -458.929038
Enthalpy at 298.15 K (Hartree): -458.928093
Free energy at 298.15 K (Hartree): -458.971466
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1669.9074980211
Atomization energy at 298.15 K (kcal/mol): -1679.567371567
Atomization enthalpy at 298.15 K (kcal/mol): -1689.049660066
Atomization free energy at 298.15 K (kcal/mol): -1554.686177968