Molecule SMILES: CC1CC2(CC2C=O)C1
Rotational constants A, B, C (GHz): 3.47137, 0.88776, 0.81014
Dipole moment mu (Debye): 3.6065
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1495.6321
Zero-point vibrational energy (Hartree): 0.181112
Internal energy at 0 K (Hartree): -387.084963
Internal energy at 298.15 K (Hartree): -387.075759
Enthalpy at 298.15 K (Hartree): -387.074815
Free energy at 298.15 K (Hartree): -387.11932
Heat capacity at 298.15 K (cal/mol K): 34.65
Atomization energy at 0 K (kcal/mol): -2034.9690163881
Atomization energy at 298.15 K (kcal/mol): -2047.8580512481
Atomization enthalpy at 298.15 K (kcal/mol): -2059.712951276
Atomization free energy at 298.15 K (kcal/mol): -1893.9024831521