Molecule SMILES: CC1CC2CC12CC=O
Rotational constants A, B, C (GHz): 2.67638, 1.18224, 0.97032
Dipole moment mu (Debye): 2.6123
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1290.767
Zero-point vibrational energy (Hartree): 0.181107
Internal energy at 0 K (Hartree): -387.077082
Internal energy at 298.15 K (Hartree): -387.067808
Enthalpy at 298.15 K (Hartree): -387.066864
Free energy at 298.15 K (Hartree): -387.111853
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -2030.0236179591
Atomization energy at 298.15 K (kcal/mol): -2042.8687271891
Atomization enthalpy at 298.15 K (kcal/mol): -2054.723627217
Atomization free energy at 298.15 K (kcal/mol): -1889.2168734491