Molecule SMILES: NC=[NH+]C1=CN=C(O)[N-]1
Rotational constants A, B, C (GHz): 6.59675, 0.79866, 0.71386
Dipole moment mu (Debye): 9.4125
Isotropic polarizability alpha (Bohr^3): 92.68
HOMO energy (Hartree): -0.1563
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1061
Electronic spatial extent r2 (Bohr^2): 1487.6996
Zero-point vibrational energy (Hartree): 0.114413
Internal energy at 0 K (Hartree): -450.130112
Internal energy at 298.15 K (Hartree): -450.121797
Enthalpy at 298.15 K (Hartree): -450.120852
Free energy at 298.15 K (Hartree): -450.163475
Heat capacity at 298.15 K (cal/mol K): 30.656
Atomization energy at 0 K (kcal/mol): -1469.226354767
Atomization energy at 298.15 K (kcal/mol): -1477.3394186281
Atomization enthalpy at 298.15 K (kcal/mol): -1485.635715117
Atomization free energy at 298.15 K (kcal/mol): -1366.416535225