Molecule SMILES: OC1CC=C2C=CCC12
Rotational constants A, B, C (GHz): 2.89224, 1.63426, 1.23114
Dipole moment mu (Debye): 1.3315
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1044.7028
Zero-point vibrational energy (Hartree): 0.161882
Internal energy at 0 K (Hartree): -385.912103
Internal energy at 298.15 K (Hartree): -385.904781
Enthalpy at 298.15 K (Hartree): -385.903837
Free energy at 298.15 K (Hartree): -385.943567
Heat capacity at 298.15 K (cal/mol K): 30.034
Atomization energy at 0 K (kcal/mol): -1926.8404305621
Atomization energy at 298.15 K (kcal/mol): -1939.1333318721
Atomization enthalpy at 298.15 K (kcal/mol): -1949.80223989
Atomization free energy at 298.15 K (kcal/mol): -1797.329475561