Molecule SMILES: c1c2c([nH]c1N)nno2
Rotational constants A, B, C (GHz): 5.34564, 1.29298, 1.04336
Dipole moment mu (Debye): 6.6939
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1040.6785
Zero-point vibrational energy (Hartree): 0.091096
Internal energy at 0 K (Hartree): -448.907555
Internal energy at 298.15 K (Hartree): -448.900485
Enthalpy at 298.15 K (Hartree): -448.89954
Free energy at 298.15 K (Hartree): -448.938698
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1329.912454168
Atomization energy at 298.15 K (kcal/mol): -1337.029661246
Atomization enthalpy at 298.15 K (kcal/mol): -1344.139965725
Atomization free energy at 298.15 K (kcal/mol): -1239.080526418