Molecule SMILES: CC(=N[O-])C1=[NH+]C=CN1
Rotational constants A, B, C (GHz): 4.02577, 1.11347, 0.87703
Dipole moment mu (Debye): 7.7136
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.1598
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 1254.8826
Zero-point vibrational energy (Hartree): 0.124267
Internal energy at 0 K (Hartree): -434.04394
Internal energy at 298.15 K (Hartree): -434.035455
Enthalpy at 298.15 K (Hartree): -434.034511
Free energy at 298.15 K (Hartree): -434.077241
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1563.756820563
Atomization energy at 298.15 K (kcal/mol): -1572.652388147
Atomization enthalpy at 298.15 K (kcal/mol): -1581.54230815
Atomization free energy at 298.15 K (kcal/mol): -1454.530721496