Molecule SMILES: CCC1=C2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.58713, 1.29879, 1.09787
Dipole moment mu (Debye): 0.7734
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1187.7818
Zero-point vibrational energy (Hartree): 0.18306
Internal energy at 0 K (Hartree): -349.862317
Internal energy at 298.15 K (Hartree): -349.854315
Enthalpy at 298.15 K (Hartree): -349.853371
Free energy at 298.15 K (Hartree): -349.894924
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -2031.9325003371
Atomization energy at 298.15 K (kcal/mol): -2045.5764285241
Atomization enthalpy at 298.15 K (kcal/mol): -2057.431328552
Atomization free energy at 298.15 K (kcal/mol): -1890.0238500231