Molecule SMILES: NC1=NC(=[NH2+])[N-]N=C1O
Rotational constants A, B, C (GHz): 3.23971, 1.48229, 1.01788
Dipole moment mu (Debye): 3.3059
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1079.1116
Zero-point vibrational energy (Hartree): 0.102779
Internal energy at 0 K (Hartree): -466.228264
Internal energy at 298.15 K (Hartree): -466.220347
Enthalpy at 298.15 K (Hartree): -466.219403
Free energy at 298.15 K (Hartree): -466.260204
Heat capacity at 298.15 K (cal/mol K): 30.714
Atomization energy at 0 K (kcal/mol): -1382.213446791
Atomization energy at 298.15 K (kcal/mol): -1389.687078981
Atomization enthalpy at 298.15 K (kcal/mol): -1397.391006974
Atomization free energy at 298.15 K (kcal/mol): -1284.888055909