Molecule SMILES: C(CC#N)C#N
Rotational constants A, B, C (GHz): 25.56861, 1.4803, 1.4239
Dipole moment mu (Debye): 0.0004
Isotropic polarizability alpha (Bohr^3): 47.69
HOMO energy (Hartree): -0.3397
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.3384
Electronic spatial extent r2 (Bohr^2): 748.3461
Zero-point vibrational energy (Hartree): 0.073373
Internal energy at 0 K (Hartree): -264.243028
Internal energy at 298.15 K (Hartree): -264.236876
Enthalpy at 298.15 K (Hartree): -264.235932
Free energy at 298.15 K (Hartree): -264.27298
Heat capacity at 298.15 K (cal/mol K): 20.047
Atomization energy at 0 K (kcal/mol): -1058.686749134
Atomization energy at 298.15 K (kcal/mol): -1063.714351242
Atomization enthalpy at 298.15 K (kcal/mol): -1069.048177742
Atomization free energy at 298.15 K (kcal/mol): -995.36105089