Molecule SMILES: c1c2c([nH]cn2)[nH]c1N
Rotational constants A, B, C (GHz): 5.25704, 1.27572, 1.03134
Dipole moment mu (Debye): 4.2315
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.1724
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1085.6966
Zero-point vibrational energy (Hartree): 0.116585
Internal energy at 0 K (Hartree): -413.021913
Internal energy at 298.15 K (Hartree): -413.014563
Enthalpy at 298.15 K (Hartree): -413.013619
Free energy at 298.15 K (Hartree): -413.05337
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1538.006361239
Atomization energy at 298.15 K (kcal/mol): -1546.725598794
Atomization enthalpy at 298.15 K (kcal/mol): -1555.022522792
Atomization free energy at 298.15 K (kcal/mol): -1434.256533215