Molecule SMILES: OC1C2CCC=CC1O2
Rotational constants A, B, C (GHz): 2.2269, 1.81725, 1.66654
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 955.4786
Zero-point vibrational energy (Hartree): 0.161816
Internal energy at 0 K (Hartree): -423.014688
Internal energy at 298.15 K (Hartree): -423.007321
Enthalpy at 298.15 K (Hartree): -423.006377
Free energy at 298.15 K (Hartree): -423.04613
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1854.537588564
Atomization energy at 298.15 K (kcal/mol): -1866.8016244601
Atomization enthalpy at 298.15 K (kcal/mol): -1877.470532478
Atomization free energy at 298.15 K (kcal/mol): -1724.756804693