Molecule SMILES: CC([NH3+])C1=C([O-])ON=N1
Rotational constants A, B, C (GHz): 2.64341, 1.52727, 1.00108
Dipole moment mu (Debye): 5.929
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1132.9638
Zero-point vibrational energy (Hartree): 0.124334
Internal energy at 0 K (Hartree): -471.188526
Internal energy at 298.15 K (Hartree): -471.180298
Enthalpy at 298.15 K (Hartree): -471.179354
Free energy at 298.15 K (Hartree): -471.221396
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1517.8099840741
Atomization energy at 298.15 K (kcal/mol): -1526.8661939621
Atomization enthalpy at 298.15 K (kcal/mol): -1535.7561139651
Atomization free energy at 298.15 K (kcal/mol): -1408.0574049561