Molecule SMILES: NC=[NH+]C1=C([O-])OC=N1
Rotational constants A, B, C (GHz): 3.7058, 1.06075, 0.82521
Dipole moment mu (Debye): 7.6939
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.1599
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1198
Electronic spatial extent r2 (Bohr^2): 1293.6955
Zero-point vibrational energy (Hartree): 0.102126
Internal energy at 0 K (Hartree): -470.025774
Internal energy at 298.15 K (Hartree): -470.017743
Enthalpy at 298.15 K (Hartree): -470.016799
Free energy at 298.15 K (Hartree): -470.058705
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1416.02425922
Atomization energy at 298.15 K (kcal/mol): -1423.426982893
Atomization enthalpy at 298.15 K (kcal/mol): -1431.130910886
Atomization free energy at 298.15 K (kcal/mol): -1319.680919923