Molecule SMILES: [NH3+]CC#C[C-](C#C)C#N
Rotational constants A, B, C (GHz): 2.31449, 0.62298, 0.49213
Dipole moment mu (Debye): 4.8215
Isotropic polarizability alpha (Bohr^3): 106.19
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0953
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 2161.5307
Zero-point vibrational energy (Hartree): 0.105028
Internal energy at 0 K (Hartree): -379.598168
Internal energy at 298.15 K (Hartree): -379.585757
Enthalpy at 298.15 K (Hartree): -379.584813
Free energy at 298.15 K (Hartree): -379.639856
Heat capacity at 298.15 K (cal/mol K): 39.736
Atomization energy at 0 K (kcal/mol): -1569.653522636
Atomization energy at 298.15 K (kcal/mol): -1575.1981921601
Atomization enthalpy at 298.15 K (kcal/mol): -1583.495116158
Atomization free energy at 298.15 K (kcal/mol): -1472.9399530291