Molecule SMILES: CC12CC1C(C)(O)C=C2
Rotational constants A, B, C (GHz): 2.90047, 1.32813, 1.26716
Dipole moment mu (Debye): 1.2456
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1141.0024
Zero-point vibrational energy (Hartree): 0.181219
Internal energy at 0 K (Hartree): -387.093192
Internal energy at 298.15 K (Hartree): -387.084119
Enthalpy at 298.15 K (Hartree): -387.083175
Free energy at 298.15 K (Hartree): -387.126048
Heat capacity at 298.15 K (cal/mol K): 36.101
Atomization energy at 0 K (kcal/mol): -2040.1327879491
Atomization energy at 298.15 K (kcal/mol): -2053.1040264881
Atomization enthalpy at 298.15 K (kcal/mol): -2064.958926516
Atomization free energy at 298.15 K (kcal/mol): -1898.1243637041