Molecule SMILES: N=C1[N-]N=C(NC=[NH2+])O1
Rotational constants A, B, C (GHz): 6.94915, 0.8444, 0.75845
Dipole moment mu (Debye): 11.8935
Isotropic polarizability alpha (Bohr^3): 102.94
HOMO energy (Hartree): -0.1549
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.0821
Electronic spatial extent r2 (Bohr^2): 1411.1392
Zero-point vibrational energy (Hartree): 0.101063
Internal energy at 0 K (Hartree): -466.135691
Internal energy at 298.15 K (Hartree): -466.127441
Enthalpy at 298.15 K (Hartree): -466.126497
Free energy at 298.15 K (Hartree): -466.169037
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1324.123056134
Atomization energy at 298.15 K (kcal/mol): -1331.387727827
Atomization enthalpy at 298.15 K (kcal/mol): -1339.09165582
Atomization free energy at 298.15 K (kcal/mol): -1227.679942906