Molecule SMILES: O1C2C3C=CC4C1C4C23
Rotational constants A, B, C (GHz): 2.58804, 2.51563, 1.86481
Dipole moment mu (Debye): 1.4612
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 807.2477
Zero-point vibrational energy (Hartree): 0.139889
Internal energy at 0 K (Hartree): -384.673936
Internal energy at 298.15 K (Hartree): -384.668205
Enthalpy at 298.15 K (Hartree): -384.667261
Free energy at 298.15 K (Hartree): -384.703594
Heat capacity at 298.15 K (cal/mol K): 25.36
Atomization energy at 0 K (kcal/mol): -1777.7311144731
Atomization energy at 298.15 K (kcal/mol): -1789.2452771141
Atomization enthalpy at 298.15 K (kcal/mol): -1798.728193122
Atomization free energy at 298.15 K (kcal/mol): -1660.45783999