Molecule SMILES: CC1(CCC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.25625, 1.45666, 1.32961
Dipole moment mu (Debye): 2.5197
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1129.1105
Zero-point vibrational energy (Hartree): 0.181224
Internal energy at 0 K (Hartree): -387.090981
Internal energy at 298.15 K (Hartree): -387.081732
Enthalpy at 298.15 K (Hartree): -387.080788
Free energy at 298.15 K (Hartree): -387.125208
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -2038.74536555
Atomization energy at 298.15 K (kcal/mol): -2051.6061625051
Atomization enthalpy at 298.15 K (kcal/mol): -2063.461062533
Atomization free energy at 298.15 K (kcal/mol): -1897.597256144