Molecule SMILES: C1C2C=CC3=CCCC123
Rotational constants A, B, C (GHz): 3.15706, 1.76971, 1.29532
Dipole moment mu (Debye): 0.3227
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1002.8893
Zero-point vibrational energy (Hartree): 0.162457
Internal energy at 0 K (Hartree): -348.766031
Internal energy at 298.15 K (Hartree): -348.759215
Enthalpy at 298.15 K (Hartree): -348.758271
Free energy at 298.15 K (Hartree): -348.796851
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1971.854788677
Atomization energy at 298.15 K (kcal/mol): -1984.4658370501
Atomization enthalpy at 298.15 K (kcal/mol): -1995.134745068
Atomization free energy at 298.15 K (kcal/mol): -1842.1957415521