Molecule SMILES: O1C2C3C4C3C1C=CC24
Rotational constants A, B, C (GHz): 2.93196, 2.33564, 2.0581
Dipole moment mu (Debye): 1.4856
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 774.4572
Zero-point vibrational energy (Hartree): 0.140201
Internal energy at 0 K (Hartree): -384.666232
Internal energy at 298.15 K (Hartree): -384.660836
Enthalpy at 298.15 K (Hartree): -384.659892
Free energy at 298.15 K (Hartree): -384.695525
Heat capacity at 298.15 K (cal/mol K): 24.583
Atomization energy at 0 K (kcal/mol): -1772.896785137
Atomization energy at 298.15 K (kcal/mol): -1784.621163293
Atomization enthalpy at 298.15 K (kcal/mol): -1794.104079301
Atomization free energy at 298.15 K (kcal/mol): -1655.394469869