Molecule SMILES: [NH3+]CC#C[C-](C#N)C#N
Rotational constants A, B, C (GHz): 2.33464, 0.61354, 0.4871
Dipole moment mu (Debye): 8.2587
Isotropic polarizability alpha (Bohr^3): 98.13
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.1176
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 2153.9335
Zero-point vibrational energy (Hartree): 0.094878
Internal energy at 0 K (Hartree): -395.699441
Internal energy at 298.15 K (Hartree): -395.687513
Enthalpy at 298.15 K (Hartree): -395.686569
Free energy at 298.15 K (Hartree): -395.74092
Heat capacity at 298.15 K (cal/mol K): 37.449
Atomization energy at 0 K (kcal/mol): -1484.599070249
Atomization energy at 298.15 K (kcal/mol): -1489.5576463671
Atomization enthalpy at 298.15 K (kcal/mol): -1497.2615743601
Atomization free energy at 298.15 K (kcal/mol): -1394.1317252281