Molecule SMILES: O=CC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.15155, 1.32599, 1.17483
Dipole moment mu (Debye): 3.686
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1101.4277
Zero-point vibrational energy (Hartree): 0.160864
Internal energy at 0 K (Hartree): -423.02638
Internal energy at 298.15 K (Hartree): -423.018641
Enthalpy at 298.15 K (Hartree): -423.017697
Free energy at 298.15 K (Hartree): -423.059345
Heat capacity at 298.15 K (cal/mol K): 29.704
Atomization energy at 0 K (kcal/mol): -1861.8744237921
Atomization energy at 298.15 K (kcal/mol): -1873.90502634
Atomization enthalpy at 298.15 K (kcal/mol): -1884.573934358
Atomization free energy at 298.15 K (kcal/mol): -1733.0493361281