Molecule SMILES: CC1C=CC2(C)CC12O
Rotational constants A, B, C (GHz): 2.49729, 1.62117, 1.21984
Dipole moment mu (Debye): 1.1979
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1117.6529
Zero-point vibrational energy (Hartree): 0.181317
Internal energy at 0 K (Hartree): -387.092962
Internal energy at 298.15 K (Hartree): -387.083763
Enthalpy at 298.15 K (Hartree): -387.082819
Free energy at 298.15 K (Hartree): -387.125998
Heat capacity at 298.15 K (cal/mol K): 36.064
Atomization energy at 0 K (kcal/mol): -2039.9884608791
Atomization energy at 298.15 K (kcal/mol): -2052.8806332841
Atomization enthalpy at 298.15 K (kcal/mol): -2064.735533312
Atomization free energy at 298.15 K (kcal/mol): -1898.0929882541