Molecule SMILES: NC(=[NH2+])C1=NC(O)=N[N-]1
Rotational constants A, B, C (GHz): 4.40284, 1.13041, 0.90053
Dipole moment mu (Debye): 6.8467
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1194.1533
Zero-point vibrational energy (Hartree): 0.103233
Internal energy at 0 K (Hartree): -466.219405
Internal energy at 298.15 K (Hartree): -466.211366
Enthalpy at 298.15 K (Hartree): -466.210422
Free energy at 298.15 K (Hartree): -466.25187
Heat capacity at 298.15 K (cal/mol K): 30.145
Atomization energy at 0 K (kcal/mol): -1376.65434456
Atomization energy at 298.15 K (kcal/mol): -1384.051420652
Atomization enthalpy at 298.15 K (kcal/mol): -1391.755348645
Atomization free energy at 298.15 K (kcal/mol): -1279.658395903