Molecule SMILES: [NH3+]CC[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.65152, 1.45799, 1.06486
Dipole moment mu (Debye): 5.8583
Isotropic polarizability alpha (Bohr^3): 66.29
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1095.9347
Zero-point vibrational energy (Hartree): 0.119264
Internal energy at 0 K (Hartree): -358.858483
Internal energy at 298.15 K (Hartree): -358.849861
Enthalpy at 298.15 K (Hartree): -358.848917
Free energy at 298.15 K (Hartree): -358.892223
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1487.904787661
Atomization energy at 298.15 K (kcal/mol): -1495.8258337681
Atomization enthalpy at 298.15 K (kcal/mol): -1504.123385275
Atomization free energy at 298.15 K (kcal/mol): -1388.3373071221