Molecule SMILES: CC1C2CC1C2(C)C=O
Rotational constants A, B, C (GHz): 3.17317, 1.27306, 1.05985
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1210.5768
Zero-point vibrational energy (Hartree): 0.181104
Internal energy at 0 K (Hartree): -387.045011
Internal energy at 298.15 K (Hartree): -387.035896
Enthalpy at 298.15 K (Hartree): -387.034952
Free energy at 298.15 K (Hartree): -387.078694
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -2009.8987768201
Atomization energy at 298.15 K (kcal/mol): -2022.8436599811
Atomization enthalpy at 298.15 K (kcal/mol): -2034.698560009
Atomization free energy at 298.15 K (kcal/mol): -1868.4093025181