Molecule SMILES: O=CC1CCC=C1
Rotational constants A, B, C (GHz): 6.64514, 1.78669, 1.50926
Dipole moment mu (Debye): 2.988
Isotropic polarizability alpha (Bohr^3): 63.37
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 798.2111
Zero-point vibrational energy (Hartree): 0.125598
Internal energy at 0 K (Hartree): -308.540101
Internal energy at 298.15 K (Hartree): -308.533481
Enthalpy at 298.15 K (Hartree): -308.532536
Free energy at 298.15 K (Hartree): -308.571329
Heat capacity at 298.15 K (cal/mol K): 23.742
Atomization energy at 0 K (kcal/mol): -1501.444549354
Atomization energy at 298.15 K (kcal/mol): -1510.622495988
Atomization enthalpy at 298.15 K (kcal/mol): -1518.920047495
Atomization free energy at 298.15 K (kcal/mol): -1403.410700811