Molecule SMILES: OC12C=CC3C=CC1C23
Rotational constants A, B, C (GHz): 3.10133, 1.89964, 1.49469
Dipole moment mu (Debye): 1.3147
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 897.9287
Zero-point vibrational energy (Hartree): 0.13751
Internal energy at 0 K (Hartree): -384.678246
Internal energy at 298.15 K (Hartree): -384.671518
Enthalpy at 298.15 K (Hartree): -384.670574
Free energy at 298.15 K (Hartree): -384.708731
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1780.4356782631
Atomization energy at 298.15 K (kcal/mol): -1791.324214431
Atomization enthalpy at 298.15 K (kcal/mol): -1800.807130439
Atomization free energy at 298.15 K (kcal/mol): -1663.681353723