Molecule SMILES: O=CC12CC1C(=O)OC2
Rotational constants A, B, C (GHz): 3.62034, 1.21839, 1.08583
Dipole moment mu (Debye): 3.3912
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1091.7355
Zero-point vibrational energy (Hartree): 0.112905
Internal energy at 0 K (Hartree): -457.805317
Internal energy at 298.15 K (Hartree): -457.797837
Enthalpy at 298.15 K (Hartree): -457.796893
Free energy at 298.15 K (Hartree): -457.837628
Heat capacity at 298.15 K (cal/mol K): 27.701
Atomization energy at 0 K (kcal/mol): -1587.1647887901
Atomization energy at 298.15 K (kcal/mol): -1595.8030776841
Atomization enthalpy at 298.15 K (kcal/mol): -1604.1000016821
Atomization free energy at 298.15 K (kcal/mol): -1484.4152101121