Molecule SMILES: c1c(nno1)N
Rotational constants A, B, C (GHz): 9.69666, 3.72109, 2.69764
Dipole moment mu (Debye): 4.0976
Isotropic polarizability alpha (Bohr^3): 40.94
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 441.012
Zero-point vibrational energy (Hartree): 0.062456
Internal energy at 0 K (Hartree): -317.377404
Internal energy at 298.15 K (Hartree): -317.372496
Enthalpy at 298.15 K (Hartree): -317.371552
Free energy at 298.15 K (Hartree): -317.405485
Heat capacity at 298.15 K (cal/mol K): 17.458
Atomization energy at 0 K (kcal/mol): -857.728874411
Atomization energy at 298.15 K (kcal/mol): -862.647289953
Atomization enthalpy at 298.15 K (kcal/mol): -867.388120448
Atomization free energy at 298.15 K (kcal/mol): -799.350457123