Molecule SMILES: c1ccc2c(c1)con2
Rotational constants A, B, C (GHz): 3.96568, 1.65145, 1.16592
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 963.8708
Zero-point vibrational energy (Hartree): 0.104843
Internal energy at 0 K (Hartree): -399.58661
Internal energy at 298.15 K (Hartree): -399.580732
Enthalpy at 298.15 K (Hartree): -399.579788
Free energy at 298.15 K (Hartree): -399.616727
Heat capacity at 298.15 K (cal/mol K): 24.043
Atomization energy at 0 K (kcal/mol): -1574.6717121091
Atomization energy at 298.15 K (kcal/mol): -1583.4273451861
Atomization enthalpy at 298.15 K (kcal/mol): -1591.131273179
Atomization free energy at 298.15 K (kcal/mol): -1477.4347999961