Molecule SMILES: CCC12CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.47721, 1.48867, 1.11821
Dipole moment mu (Debye): 1.2254
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1176.8434
Zero-point vibrational energy (Hartree): 0.181828
Internal energy at 0 K (Hartree): -387.090698
Internal energy at 298.15 K (Hartree): -387.081685
Enthalpy at 298.15 K (Hartree): -387.08074
Free energy at 298.15 K (Hartree): -387.124022
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -2038.567780503
Atomization energy at 298.15 K (kcal/mol): -2051.5766695821
Atomization enthalpy at 298.15 K (kcal/mol): -2063.430942101
Atomization free energy at 298.15 K (kcal/mol): -1896.8530304701