Molecule SMILES: c1c2c(cn[nH]2)oc1N
Rotational constants A, B, C (GHz): 5.42112, 1.28499, 1.0399
Dipole moment mu (Debye): 3.9544
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1061.1866
Zero-point vibrational energy (Hartree): 0.104688
Internal energy at 0 K (Hartree): -432.882796
Internal energy at 298.15 K (Hartree): -432.875877
Enthalpy at 298.15 K (Hartree): -432.874933
Free energy at 298.15 K (Hartree): -432.91385
Heat capacity at 298.15 K (cal/mol K): 27.091
Atomization energy at 0 K (kcal/mol): -1462.980130181
Atomization energy at 298.15 K (kcal/mol): -1471.081271371
Atomization enthalpy at 298.15 K (kcal/mol): -1478.785199364
Atomization free energy at 298.15 K (kcal/mol): -1365.714980163