Molecule SMILES: NC=[NH+]C1=C([O-])ON=C1
Rotational constants A, B, C (GHz): 3.7205, 1.04035, 0.81353
Dipole moment mu (Debye): 10.9635
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1242
Electronic spatial extent r2 (Bohr^2): 1305.9348
Zero-point vibrational energy (Hartree): 0.101609
Internal energy at 0 K (Hartree): -469.983461
Internal energy at 298.15 K (Hartree): -469.975401
Enthalpy at 298.15 K (Hartree): -469.974457
Free energy at 298.15 K (Hartree): -470.016451
Heat capacity at 298.15 K (cal/mol K): 29.395
Atomization energy at 0 K (kcal/mol): -1389.472470903
Atomization energy at 298.15 K (kcal/mol): -1396.856996815
Atomization enthalpy at 298.15 K (kcal/mol): -1404.560924808
Atomization free energy at 298.15 K (kcal/mol): -1293.166154637