Molecule SMILES: NC=[NH+]C1=N[N-]C(=N)O1
Rotational constants A, B, C (GHz): 6.9495, 0.8444, 0.75846
Dipole moment mu (Debye): 11.8943
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): 1411.1237
Zero-point vibrational energy (Hartree): 0.101065
Internal energy at 0 K (Hartree): -466.135688
Internal energy at 298.15 K (Hartree): -466.127439
Enthalpy at 298.15 K (Hartree): -466.126495
Free energy at 298.15 K (Hartree): -466.169034
Heat capacity at 298.15 K (cal/mol K): 30.002
Atomization energy at 0 K (kcal/mol): -1324.121173607
Atomization energy at 298.15 K (kcal/mol): -1331.386472809
Atomization enthalpy at 298.15 K (kcal/mol): -1339.090400802
Atomization free energy at 298.15 K (kcal/mol): -1227.678060379