Molecule SMILES: NC=[NH+]C1=NC(O)=N[N-]1
Rotational constants A, B, C (GHz): 7.20609, 0.82395, 0.7394
Dipole moment mu (Debye): 12.1964
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.1714
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1131
Electronic spatial extent r2 (Bohr^2): 1425.0939
Zero-point vibrational energy (Hartree): 0.102282
Internal energy at 0 K (Hartree): -466.176292
Internal energy at 298.15 K (Hartree): -466.167702
Enthalpy at 298.15 K (Hartree): -466.166758
Free energy at 298.15 K (Hartree): -466.210226
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1349.600549043
Atomization energy at 298.15 K (kcal/mol): -1356.651867676
Atomization enthalpy at 298.15 K (kcal/mol): -1364.355795669
Atomization free energy at 298.15 K (kcal/mol): -1253.526411107