Molecule SMILES: O=C1CC=CC2CC2C1
Rotational constants A, B, C (GHz): 2.27849, 1.79992, 1.24455
Dipole moment mu (Debye): 2.6341
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1056.5339
Zero-point vibrational energy (Hartree): 0.161174
Internal energy at 0 K (Hartree): -385.904771
Internal energy at 298.15 K (Hartree): -385.896903
Enthalpy at 298.15 K (Hartree): -385.895959
Free energy at 298.15 K (Hartree): -385.938028
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -1922.239534574
Atomization energy at 298.15 K (kcal/mol): -1934.1898159701
Atomization enthalpy at 298.15 K (kcal/mol): -1944.858723988
Atomization free energy at 298.15 K (kcal/mol): -1793.85370321