Molecule SMILES: OC12CC1COCC2=O
Rotational constants A, B, C (GHz): 2.3239, 1.88615, 1.24659
Dipole moment mu (Debye): 2.6973
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1005.5937
Zero-point vibrational energy (Hartree): 0.136142
Internal energy at 0 K (Hartree): -458.96248
Internal energy at 298.15 K (Hartree): -458.954699
Enthalpy at 298.15 K (Hartree): -458.953754
Free energy at 298.15 K (Hartree): -458.994603
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1685.4433658431
Atomization energy at 298.15 K (kcal/mol): -1695.669880016
Atomization enthalpy at 298.15 K (kcal/mol): -1705.152168515
Atomization free energy at 298.15 K (kcal/mol): -1569.2048537011