Molecule SMILES: OC1CC=C2CCC2C1
Rotational constants A, B, C (GHz): 3.48501, 1.21706, 0.95961
Dipole moment mu (Debye): 1.1415
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1253.2404
Zero-point vibrational energy (Hartree): 0.18457
Internal energy at 0 K (Hartree): -387.091657
Internal energy at 298.15 K (Hartree): -387.083584
Enthalpy at 298.15 K (Hartree): -387.08264
Free energy at 298.15 K (Hartree): -387.123892
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -2039.169561634
Atomization energy at 298.15 K (kcal/mol): -2052.768309173
Atomization enthalpy at 298.15 K (kcal/mol): -2064.623209201
Atomization free energy at 298.15 K (kcal/mol): -1896.7714543