Molecule SMILES: CC12CCCC1OC2=O
Rotational constants A, B, C (GHz): 2.33528, 1.67465, 1.44055
Dipole moment mu (Debye): 4.135
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1022.073
Zero-point vibrational energy (Hartree): 0.160694
Internal energy at 0 K (Hartree): -423.083718
Internal energy at 298.15 K (Hartree): -423.075776
Enthalpy at 298.15 K (Hartree): -423.074832
Free energy at 298.15 K (Hartree): -423.115946
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1897.854534834
Atomization energy at 298.15 K (kcal/mol): -1909.7577530551
Atomization enthalpy at 298.15 K (kcal/mol): -1920.4266610731
Atomization free energy at 298.15 K (kcal/mol): -1768.5669730371