Molecule SMILES: NC=[NH+]C1=NOC([O-])=C1
Rotational constants A, B, C (GHz): 5.7993, 0.83458, 0.72958
Dipole moment mu (Debye): 15.4718
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.1574
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.0814
Electronic spatial extent r2 (Bohr^2): 1434.6831
Zero-point vibrational energy (Hartree): 0.100759
Internal energy at 0 K (Hartree): -469.969341
Internal energy at 298.15 K (Hartree): -469.961034
Enthalpy at 298.15 K (Hartree): -469.96009
Free energy at 298.15 K (Hartree): -470.002504
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1380.612043823
Atomization energy at 298.15 K (kcal/mol): -1387.841575012
Atomization enthalpy at 298.15 K (kcal/mol): -1395.545503005
Atomization free energy at 298.15 K (kcal/mol): -1284.414286614