Molecule SMILES: O=C1CC2CC1C2
Rotational constants A, B, C (GHz): 5.02546, 2.68309, 2.41851
Dipole moment mu (Debye): 3.0894
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 614.1857
Zero-point vibrational energy (Hartree): 0.127579
Internal energy at 0 K (Hartree): -308.528193
Internal energy at 298.15 K (Hartree): -308.522816
Enthalpy at 298.15 K (Hartree): -308.521872
Free energy at 298.15 K (Hartree): -308.557156
Heat capacity at 298.15 K (cal/mol K): 21.718
Atomization energy at 0 K (kcal/mol): -1493.972172182
Atomization energy at 298.15 K (kcal/mol): -1503.930112503
Atomization enthalpy at 298.15 K (kcal/mol): -1512.228291519
Atomization free energy at 298.15 K (kcal/mol): -1394.517015754