Molecule SMILES: c1cc-2ccnc2[nH]c1
Rotational constants A, B, C (GHz): 3.90653, 1.71004, 1.18939
Dipole moment mu (Debye): 3.6045
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 965.7741
Zero-point vibrational energy (Hartree): 0.11824
Internal energy at 0 K (Hartree): -379.748043
Internal energy at 298.15 K (Hartree): -379.742066
Enthalpy at 298.15 K (Hartree): -379.741121
Free energy at 298.15 K (Hartree): -379.778149
Heat capacity at 298.15 K (cal/mol K): 24.854
Atomization energy at 0 K (kcal/mol): -1663.701434011
Atomization energy at 298.15 K (kcal/mol): -1673.2834964411
Atomization enthalpy at 298.15 K (kcal/mol): -1681.57979293
Atomization free energy at 298.15 K (kcal/mol): -1559.720055166