Molecule SMILES: CC([NH3+])C[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.2681, 1.00466, 0.82698
Dipole moment mu (Debye): 5.9607
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1444.0302
Zero-point vibrational energy (Hartree): 0.147016
Internal energy at 0 K (Hartree): -398.151155
Internal energy at 298.15 K (Hartree): -398.141159
Enthalpy at 298.15 K (Hartree): -398.140215
Free energy at 298.15 K (Hartree): -398.186625
Heat capacity at 298.15 K (cal/mol K): 35.448
Atomization energy at 0 K (kcal/mol): -1767.3684308471
Atomization energy at 298.15 K (kcal/mol): -1777.0935653291
Atomization enthalpy at 298.15 K (kcal/mol): -1787.169477342
Atomization free energy at 298.15 K (kcal/mol): -1646.3884607011