Molecule SMILES: NC=[NH+]C1=COC([O-])=N1
Rotational constants A, B, C (GHz): 6.53972, 0.82005, 0.74032
Dipole moment mu (Debye): 14.7151
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.1542
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.0825
Electronic spatial extent r2 (Bohr^2): 1428.3767
Zero-point vibrational energy (Hartree): 0.100842
Internal energy at 0 K (Hartree): -470.004996
Internal energy at 298.15 K (Hartree): -469.996758
Enthalpy at 298.15 K (Hartree): -469.995814
Free energy at 298.15 K (Hartree): -470.038083
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1402.985877218
Atomization energy at 298.15 K (kcal/mol): -1410.258706528
Atomization enthalpy at 298.15 K (kcal/mol): -1417.962634521
Atomization free energy at 298.15 K (kcal/mol): -1306.740429325