Molecule SMILES: c1c2c([nH]n1)C=CC2
Rotational constants A, B, C (GHz): 5.22559, 2.09798, 1.51086
Dipole moment mu (Debye): 2.4306
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 780.8801
Zero-point vibrational energy (Hartree): 0.111409
Internal energy at 0 K (Hartree): -341.60888
Internal energy at 298.15 K (Hartree): -341.603205
Enthalpy at 298.15 K (Hartree): -341.602261
Free energy at 298.15 K (Hartree): -341.638391
Heat capacity at 298.15 K (cal/mol K): 22.782
Atomization energy at 0 K (kcal/mol): -1480.223449992
Atomization energy at 298.15 K (kcal/mol): -1489.1058398871
Atomization enthalpy at 298.15 K (kcal/mol): -1496.810395389
Atomization free energy at 298.15 K (kcal/mol): -1384.9958216971