Molecule SMILES: C1C2C3C=CC4C1C4C23
Rotational constants A, B, C (GHz): 2.46901, 2.44022, 1.8143
Dipole moment mu (Debye): 0.5464
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 853.9463
Zero-point vibrational energy (Hartree): 0.164409
Internal energy at 0 K (Hartree): -348.760377
Internal energy at 298.15 K (Hartree): -348.754425
Enthalpy at 298.15 K (Hartree): -348.753481
Free energy at 298.15 K (Hartree): -348.790157
Heat capacity at 298.15 K (cal/mol K): 26.735
Atomization energy at 0 K (kcal/mol): -1968.306852791
Atomization energy at 298.15 K (kcal/mol): -1981.4600689401
Atomization enthalpy at 298.15 K (kcal/mol): -1992.128976958
Atomization free energy at 298.15 K (kcal/mol): -1837.9951963061