Molecule SMILES: c1c(c2c([nH]1)cn[nH]2)N
Rotational constants A, B, C (GHz): 3.31664, 1.64847, 1.1042
Dipole moment mu (Debye): 3.3336
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1020.8694
Zero-point vibrational energy (Hartree): 0.1167
Internal energy at 0 K (Hartree): -413.00518
Internal energy at 298.15 K (Hartree): -412.997575
Enthalpy at 298.15 K (Hartree): -412.996631
Free energy at 298.15 K (Hartree): -413.03699
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1527.506253142
Atomization energy at 298.15 K (kcal/mol): -1536.065475902
Atomization enthalpy at 298.15 K (kcal/mol): -1544.3623999
Atomization free energy at 298.15 K (kcal/mol): -1423.977935795