Molecule SMILES: [NH3+]CC1=N[C-](CO1)C#N
Rotational constants A, B, C (GHz): 4.54856, 0.73209, 0.63524
Dipole moment mu (Debye): 4.0513
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1696.3771
Zero-point vibrational energy (Hartree): 0.120489
Internal energy at 0 K (Hartree): -434.07046
Internal energy at 298.15 K (Hartree): -434.059673
Enthalpy at 298.15 K (Hartree): -434.058729
Free energy at 298.15 K (Hartree): -434.107975
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1580.3983592431
Atomization energy at 298.15 K (kcal/mol): -1587.849401109
Atomization enthalpy at 298.15 K (kcal/mol): -1596.7393211121
Atomization free energy at 298.15 K (kcal/mol): -1473.8165831021