Molecule SMILES: O=CC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 5.23196, 0.72471, 0.70044
Dipole moment mu (Debye): 3.1613
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1648.0326
Zero-point vibrational energy (Hartree): 0.181874
Internal energy at 0 K (Hartree): -387.075827
Internal energy at 298.15 K (Hartree): -387.066715
Enthalpy at 298.15 K (Hartree): -387.065771
Free energy at 298.15 K (Hartree): -387.11079
Heat capacity at 298.15 K (cal/mol K): 33.642
Atomization energy at 0 K (kcal/mol): -2029.2360941641
Atomization energy at 298.15 K (kcal/mol): -2042.1828598521
Atomization enthalpy at 298.15 K (kcal/mol): -2054.03775988
Atomization free energy at 298.15 K (kcal/mol): -1888.549831382