Molecule SMILES: OC1CC1(O)CCC=O
Rotational constants A, B, C (GHz): 4.76346, 0.67897, 0.65437
Dipole moment mu (Debye): 4.0591
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1693.9168
Zero-point vibrational energy (Hartree): 0.155717
Internal energy at 0 K (Hartree): -460.148143
Internal energy at 298.15 K (Hartree): -460.138178
Enthalpy at 298.15 K (Hartree): -460.137234
Free energy at 298.15 K (Hartree): -460.183882
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1801.6059493961
Atomization energy at 298.15 K (kcal/mol): -1812.239089401
Atomization enthalpy at 298.15 K (kcal/mol): -1822.907997419
Atomization free energy at 298.15 K (kcal/mol): -1674.265548026