Molecule SMILES: C1C=C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.45113, 2.67559, 2.30485
Dipole moment mu (Debye): 1.1698
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 658.8927
Zero-point vibrational energy (Hartree): 0.13215
Internal energy at 0 K (Hartree): -309.340905
Internal energy at 298.15 K (Hartree): -309.33559
Enthalpy at 298.15 K (Hartree): -309.334645
Free energy at 298.15 K (Hartree): -309.36973
Heat capacity at 298.15 K (cal/mol K): 23.352
Atomization energy at 0 K (kcal/mol): -1609.2750684051
Atomization energy at 298.15 K (kcal/mol): -1620.1617220461
Atomization enthalpy at 298.15 K (kcal/mol): -1629.051642049
Atomization free energy at 298.15 K (kcal/mol): -1500.862221002