Molecule SMILES: OC12CC1CCC2=O
Rotational constants A, B, C (GHz): 2.80584, 2.55586, 1.59097
Dipole moment mu (Debye): 2.6721
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 814.9319
Zero-point vibrational energy (Hartree): 0.131006
Internal energy at 0 K (Hartree): -383.760597
Internal energy at 298.15 K (Hartree): -383.75357
Enthalpy at 298.15 K (Hartree): -383.752626
Free energy at 298.15 K (Hartree): -383.79155
Heat capacity at 298.15 K (cal/mol K): 27.49
Atomization energy at 0 K (kcal/mol): -1599.2838701071
Atomization energy at 298.15 K (kcal/mol): -1609.0949733221
Atomization enthalpy at 298.15 K (kcal/mol): -1617.985520834
Atomization free energy at 298.15 K (kcal/mol): -1491.694314512