Molecule SMILES: c1cc2c[nH]cc2nc1
Rotational constants A, B, C (GHz): 3.94645, 1.67144, 1.17415
Dipole moment mu (Debye): 3.3966
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 974.295
Zero-point vibrational energy (Hartree): 0.117883
Internal energy at 0 K (Hartree): -379.748128
Internal energy at 298.15 K (Hartree): -379.742072
Enthalpy at 298.15 K (Hartree): -379.741128
Free energy at 298.15 K (Hartree): -379.778278
Heat capacity at 298.15 K (cal/mol K): 25.249
Atomization energy at 0 K (kcal/mol): -1663.754772276
Atomization energy at 298.15 K (kcal/mol): -1673.2872614951
Atomization enthalpy at 298.15 K (kcal/mol): -1681.584185493
Atomization free energy at 298.15 K (kcal/mol): -1559.801003827