Molecule SMILES: O=CC12CC(CO1)C2=O
Rotational constants A, B, C (GHz): 2.63351, 1.61502, 1.32021
Dipole moment mu (Debye): 3.7798
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 980.03
Zero-point vibrational energy (Hartree): 0.111577
Internal energy at 0 K (Hartree): -457.749505
Internal energy at 298.15 K (Hartree): -457.741946
Enthalpy at 298.15 K (Hartree): -457.741002
Free energy at 298.15 K (Hartree): -457.781915
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1552.1422564821
Atomization energy at 298.15 K (kcal/mol): -1560.730972165
Atomization enthalpy at 298.15 K (kcal/mol): -1569.027896163
Atomization free energy at 298.15 K (kcal/mol): -1449.4548011951