Molecule SMILES: CC12CCC1CC2C=O
Rotational constants A, B, C (GHz): 2.49624, 1.30638, 1.1633
Dipole moment mu (Debye): 2.8989
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1185.2647
Zero-point vibrational energy (Hartree): 0.181772
Internal energy at 0 K (Hartree): -387.078569
Internal energy at 298.15 K (Hartree): -387.069654
Enthalpy at 298.15 K (Hartree): -387.06871
Free energy at 298.15 K (Hartree): -387.112835
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -2030.9567238421
Atomization energy at 298.15 K (kcal/mol): -2044.0271088031
Atomization enthalpy at 298.15 K (kcal/mol): -2055.882008831
Atomization free energy at 298.15 K (kcal/mol): -1889.8330872871