Molecule SMILES: O=CCC1CCC=CC1
Rotational constants A, B, C (GHz): 3.78901, 0.89798, 0.76556
Dipole moment mu (Debye): 2.7806
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1490.4976
Zero-point vibrational energy (Hartree): 0.182918
Internal energy at 0 K (Hartree): -387.122302
Internal energy at 298.15 K (Hartree): -387.113393
Enthalpy at 298.15 K (Hartree): -387.112449
Free energy at 298.15 K (Hartree): -387.156773
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -2058.399574939
Atomization energy at 298.15 K (kcal/mol): -2071.473724954
Atomization enthalpy at 298.15 K (kcal/mol): -2083.328624982
Atomization free energy at 298.15 K (kcal/mol): -1917.404577729