Molecule SMILES: NC1=C([NH+]=CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.78496, 1.60812, 1.02143
Dipole moment mu (Debye): 11.6742
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1063.7084
Zero-point vibrational energy (Hartree): 0.103226
Internal energy at 0 K (Hartree): -470.050657
Internal energy at 298.15 K (Hartree): -470.043048
Enthalpy at 298.15 K (Hartree): -470.042104
Free energy at 298.15 K (Hartree): -470.082902
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1431.638565667
Atomization energy at 298.15 K (kcal/mol): -1439.306098138
Atomization enthalpy at 298.15 K (kcal/mol): -1447.010026131
Atomization free energy at 298.15 K (kcal/mol): -1334.864755196