Molecule SMILES: C(#N)C#N
Rotational constants A, B, C (GHz): 0, 4.73269, 4.73269
Dipole moment mu (Debye): 0.0023
Isotropic polarizability alpha (Bohr^3): 27.7
HOMO energy (Hartree): -0.3696
LUMO energy (Hartree): -0.0926
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 242.9308
Zero-point vibrational energy (Hartree): 0.015951
Internal energy at 0 K (Hartree): -185.648533
Internal energy at 298.15 K (Hartree): -185.644825
Enthalpy at 298.15 K (Hartree): -185.64388
Free energy at 298.15 K (Hartree): -185.667652
Heat capacity at 298.15 K (cal/mol K): 10.398
Atomization energy at 0 K (kcal/mol): -494.017127903
Atomization energy at 298.15 K (kcal/mol): -495.245790525
Atomization enthalpy at 298.15 K (kcal/mol): -497.022268504
Atomization free energy at 298.15 K (kcal/mol): -468.889785016