Molecule SMILES: CC1C2C3C4C=C1C2C34
Rotational constants A, B, C (GHz): 3.41946, 1.79286, 1.64596
Dipole moment mu (Debye): 1.3332
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 905.3753
Zero-point vibrational energy (Hartree): 0.160852
Internal energy at 0 K (Hartree): -348.656169
Internal energy at 298.15 K (Hartree): -348.64955
Enthalpy at 298.15 K (Hartree): -348.648606
Free energy at 298.15 K (Hartree): -348.686662
Heat capacity at 298.15 K (cal/mol K): 28.528
Atomization energy at 0 K (kcal/mol): -1902.915394919
Atomization energy at 298.15 K (kcal/mol): -1915.6500625651
Atomization enthalpy at 298.15 K (kcal/mol): -1926.318970583
Atomization free energy at 298.15 K (kcal/mol): -1773.0511523511