Molecule SMILES: c1c(c2c(o1)nno2)N
Rotational constants A, B, C (GHz): 3.44844, 1.6993, 1.13985
Dipole moment mu (Debye): 4.9799
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 952.9099
Zero-point vibrational energy (Hartree): 0.078641
Internal energy at 0 K (Hartree): -468.762837
Internal energy at 298.15 K (Hartree): -468.756035
Enthalpy at 298.15 K (Hartree): -468.755091
Free energy at 298.15 K (Hartree): -468.793889
Heat capacity at 298.15 K (cal/mol K): 25.884
Atomization energy at 0 K (kcal/mol): -1251.371545201
Atomization energy at 298.15 K (kcal/mol): -1257.768371947
Atomization enthalpy at 298.15 K (kcal/mol): -1264.28630793
Atomization free energy at 298.15 K (kcal/mol): -1167.220078265