Molecule SMILES: OC1C=CCC2CC1O2
Rotational constants A, B, C (GHz): 2.49615, 1.80645, 1.35365
Dipole moment mu (Debye): 2.4917
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1002.3652
Zero-point vibrational energy (Hartree): 0.161696
Internal energy at 0 K (Hartree): -423.018273
Internal energy at 298.15 K (Hartree): -423.010836
Enthalpy at 298.15 K (Hartree): -423.009892
Free energy at 298.15 K (Hartree): -423.049912
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1856.7872083291
Atomization energy at 298.15 K (kcal/mol): -1869.0073185951
Atomization enthalpy at 298.15 K (kcal/mol): -1879.676226613
Atomization free energy at 298.15 K (kcal/mol): -1727.130043731