Molecule SMILES: NC(=[NH2+])[C-](C#C)C#N
Rotational constants A, B, C (GHz): 2.35819, 2.17116, 1.13438
Dipole moment mu (Debye): 6.2152
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 972.2505
Zero-point vibrational energy (Hartree): 0.095036
Internal energy at 0 K (Hartree): -357.643536
Internal energy at 298.15 K (Hartree): -357.635115
Enthalpy at 298.15 K (Hartree): -357.634171
Free energy at 298.15 K (Hartree): -357.675999
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1353.366230552
Atomization energy at 298.15 K (kcal/mol): -1359.63630048
Atomization enthalpy at 298.15 K (kcal/mol): -1366.747859977
Atomization free energy at 298.15 K (kcal/mol): -1266.368382792