Molecule SMILES: O=CC1CCC=CCO1
Rotational constants A, B, C (GHz): 3.06671, 1.20189, 0.90117
Dipole moment mu (Debye): 2.6954
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1272.3273
Zero-point vibrational energy (Hartree): 0.159021
Internal energy at 0 K (Hartree): -423.033542
Internal energy at 298.15 K (Hartree): -423.024967
Enthalpy at 298.15 K (Hartree): -423.024023
Free energy at 298.15 K (Hartree): -423.067493
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1866.3686432501
Atomization energy at 298.15 K (kcal/mol): -1877.8746482741
Atomization enthalpy at 298.15 K (kcal/mol): -1888.543556292
Atomization free energy at 298.15 K (kcal/mol): -1738.1622794601