Molecule SMILES: O=CC12CC(=O)C1CO2
Rotational constants A, B, C (GHz): 2.62633, 1.51755, 1.14099
Dipole moment mu (Debye): 2.2049
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1047.5756
Zero-point vibrational energy (Hartree): 0.110368
Internal energy at 0 K (Hartree): -457.748103
Internal energy at 298.15 K (Hartree): -457.740229
Enthalpy at 298.15 K (Hartree): -457.739284
Free energy at 298.15 K (Hartree): -457.781075
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1551.2624888641
Atomization energy at 298.15 K (kcal/mol): -1559.653539212
Atomization enthalpy at 298.15 K (kcal/mol): -1567.949835701
Atomization free energy at 298.15 K (kcal/mol): -1448.9276936351