Molecule SMILES: CC1CC=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.2088, 1.72542, 1.37498
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1066.0756
Zero-point vibrational energy (Hartree): 0.184067
Internal energy at 0 K (Hartree): -387.092102
Internal energy at 298.15 K (Hartree): -387.083743
Enthalpy at 298.15 K (Hartree): -387.082799
Free energy at 298.15 K (Hartree): -387.124542
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -2039.4488031391
Atomization energy at 298.15 K (kcal/mol): -2052.8680831041
Atomization enthalpy at 298.15 K (kcal/mol): -2064.722983132
Atomization free energy at 298.15 K (kcal/mol): -1897.1793351501