Molecule SMILES: [NH3+]C1C[N-]C(=O)C1C#N
Rotational constants A, B, C (GHz): 2.08445, 1.00175, 0.74348
Dipole moment mu (Debye): 1.8867
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1479.853
Zero-point vibrational energy (Hartree): 0.120444
Internal energy at 0 K (Hartree): -434.100822
Internal energy at 298.15 K (Hartree): -434.089193
Enthalpy at 298.15 K (Hartree): -434.088249
Free energy at 298.15 K (Hartree): -434.139852
Heat capacity at 298.15 K (cal/mol K): 37.319
Atomization energy at 0 K (kcal/mol): -1599.450787501
Atomization energy at 298.15 K (kcal/mol): -1606.3734667891
Atomization enthalpy at 298.15 K (kcal/mol): -1615.2633867921
Atomization free energy at 298.15 K (kcal/mol): -1493.8196874951