Molecule SMILES: C[NH+]=C(N)C(C=O)=N[O-]
Rotational constants A, B, C (GHz): 2.98855, 1.08402, 0.80069
Dipole moment mu (Debye): 9.7874
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1281
Electronic spatial extent r2 (Bohr^2): 1364.5868
Zero-point vibrational energy (Hartree): 0.121103
Internal energy at 0 K (Hartree): -471.16096
Internal energy at 298.15 K (Hartree): -471.150899
Enthalpy at 298.15 K (Hartree): -471.149955
Free energy at 298.15 K (Hartree): -471.196308
Heat capacity at 298.15 K (cal/mol K): 34.732
Atomization energy at 0 K (kcal/mol): -1500.51207098
Atomization energy at 298.15 K (kcal/mol): -1508.418056871
Atomization enthalpy at 298.15 K (kcal/mol): -1517.307976874
Atomization free energy at 298.15 K (kcal/mol): -1392.314459164