Molecule SMILES: c1c[nH]c2c1nc(o2)N
Rotational constants A, B, C (GHz): 5.32637, 1.33358, 1.06801
Dipole moment mu (Debye): 3.0258
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1044.4153
Zero-point vibrational energy (Hartree): 0.104132
Internal energy at 0 K (Hartree): -432.901327
Internal energy at 298.15 K (Hartree): -432.894213
Enthalpy at 298.15 K (Hartree): -432.893268
Free energy at 298.15 K (Hartree): -432.932639
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1474.60849946
Atomization energy at 298.15 K (kcal/mol): -1482.587276395
Atomization enthalpy at 298.15 K (kcal/mol): -1490.290576879
Atomization free energy at 298.15 K (kcal/mol): -1377.505246764