Molecule SMILES: C(#CC#N)C#N
Rotational constants A, B, C (GHz): 0, 1.344106, 1.344106
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 55.28
HOMO energy (Hartree): -0.3277
LUMO energy (Hartree): -0.1164
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 754.2424
Zero-point vibrational energy (Hartree): 0.027023
Internal energy at 0 K (Hartree): -261.802956
Internal energy at 298.15 K (Hartree): -261.79743
Enthalpy at 298.15 K (Hartree): -261.796485
Free energy at 298.15 K (Hartree): -261.828854
Heat capacity at 298.15 K (cal/mol K): 17.827
Atomization energy at 0 K (kcal/mol): -783.222848314
Atomization energy at 298.15 K (kcal/mol): -785.08906008
Atomization enthalpy at 298.15 K (kcal/mol): -788.050275051
Atomization free energy at 298.15 K (kcal/mol): -744.095152128