Molecule SMILES: CNC(C#C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.75099, 1.4926, 1.31333
Dipole moment mu (Debye): 4.0804
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1099.2114
Zero-point vibrational energy (Hartree): 0.098275
Internal energy at 0 K (Hartree): -395.678495
Internal energy at 298.15 K (Hartree): -395.668926
Enthalpy at 298.15 K (Hartree): -395.667982
Free energy at 298.15 K (Hartree): -395.712832
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1471.455266735
Atomization energy at 298.15 K (kcal/mol): -1477.8941365841
Atomization enthalpy at 298.15 K (kcal/mol): -1485.598064577
Atomization free energy at 298.15 K (kcal/mol): -1376.506252436