Molecule SMILES: C1C2C=C3CC4C1C2C34
Rotational constants A, B, C (GHz): 2.97869, 2.18277, 1.90722
Dipole moment mu (Debye): 1.034
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 831.1799
Zero-point vibrational energy (Hartree): 0.162766
Internal energy at 0 K (Hartree): -348.667625
Internal energy at 298.15 K (Hartree): -348.661771
Enthalpy at 298.15 K (Hartree): -348.660827
Free energy at 298.15 K (Hartree): -348.697291
Heat capacity at 298.15 K (cal/mol K): 26.391
Atomization energy at 0 K (kcal/mol): -1910.104138023
Atomization energy at 298.15 K (kcal/mol): -1923.3188500541
Atomization enthalpy at 298.15 K (kcal/mol): -1933.987758072
Atomization free energy at 298.15 K (kcal/mol): -1779.7209455121