Molecule SMILES: [NH3+]CC1C([N-]C1=O)C#N
Rotational constants A, B, C (GHz): 1.63141, 1.17042, 1.00046
Dipole moment mu (Debye): 2.5312
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1337.7658
Zero-point vibrational energy (Hartree): 0.119624
Internal energy at 0 K (Hartree): -434.087199
Internal energy at 298.15 K (Hartree): -434.075415
Enthalpy at 298.15 K (Hartree): -434.074471
Free energy at 298.15 K (Hartree): -434.125851
Heat capacity at 298.15 K (cal/mol K): 38.061
Atomization energy at 0 K (kcal/mol): -1590.902232394
Atomization energy at 298.15 K (kcal/mol): -1597.7276477871
Atomization enthalpy at 298.15 K (kcal/mol): -1606.6175677901
Atomization free energy at 298.15 K (kcal/mol): -1485.0339339861