Molecule SMILES: c1c[nH]c(c1N)N(=O)=O
Rotational constants A, B, C (GHz): 2.77485, 1.68464, 1.04896
Dipole moment mu (Debye): 4.9114
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 1043.9158
Zero-point vibrational energy (Hartree): 0.102451
Internal energy at 0 K (Hartree): -469.969442
Internal energy at 298.15 K (Hartree): -469.961902
Enthalpy at 298.15 K (Hartree): -469.960958
Free energy at 298.15 K (Hartree): -470.001343
Heat capacity at 298.15 K (cal/mol K): 28.855
Atomization energy at 0 K (kcal/mol): -1380.675422232
Atomization energy at 298.15 K (kcal/mol): -1388.386252824
Atomization enthalpy at 298.15 K (kcal/mol): -1396.090180817
Atomization free energy at 298.15 K (kcal/mol): -1283.685748665