Molecule SMILES: O=C1C=CC2CCC1O2
Rotational constants A, B, C (GHz): 2.83642, 1.7832, 1.44022
Dipole moment mu (Debye): 3.6386
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 938.0198
Zero-point vibrational energy (Hartree): 0.138972
Internal energy at 0 K (Hartree): -421.862618
Internal energy at 298.15 K (Hartree): -421.855788
Enthalpy at 298.15 K (Hartree): -421.854844
Free energy at 298.15 K (Hartree): -421.893884
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1759.4549148481
Atomization energy at 298.15 K (kcal/mol): -1770.2788175891
Atomization enthalpy at 298.15 K (kcal/mol): -1779.761733597
Atomization free energy at 298.15 K (kcal/mol): -1642.934651165