Molecule SMILES: CC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.71503, 2.07231, 1.76569
Dipole moment mu (Debye): 3.2276
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 754.2813
Zero-point vibrational energy (Hartree): 0.123643
Internal energy at 0 K (Hartree): -345.663783
Internal energy at 298.15 K (Hartree): -345.656536
Enthalpy at 298.15 K (Hartree): -345.655591
Free energy at 298.15 K (Hartree): -345.695086
Heat capacity at 298.15 K (cal/mol K): 26.572
Atomization energy at 0 K (kcal/mol): -1442.3802647291
Atomization energy at 298.15 K (kcal/mol): -1451.164135711
Atomization enthalpy at 298.15 K (kcal/mol): -1459.461687218
Atomization free energy at 298.15 K (kcal/mol): -1344.137455689