Molecule SMILES: O=C1CC2C3CC2C1C3
Rotational constants A, B, C (GHz): 3.54556, 1.56478, 1.44198
Dipole moment mu (Debye): 3.0551
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 961.8872
Zero-point vibrational energy (Hartree): 0.163201
Internal energy at 0 K (Hartree): -385.913469
Internal energy at 298.15 K (Hartree): -385.907056
Enthalpy at 298.15 K (Hartree): -385.906112
Free energy at 298.15 K (Hartree): -385.944048
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1927.6976078561
Atomization energy at 298.15 K (kcal/mol): -1940.560914847
Atomization enthalpy at 298.15 K (kcal/mol): -1951.229822865
Atomization free energy at 298.15 K (kcal/mol): -1797.63130739