Molecule SMILES: CC(CN)(C#N)C#N
Rotational constants A, B, C (GHz): 2.48589, 1.76624, 1.40795
Dipole moment mu (Debye): 4.5551
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 944.5071
Zero-point vibrational energy (Hartree): 0.118279
Internal energy at 0 K (Hartree): -358.858987
Internal energy at 298.15 K (Hartree): -358.850089
Enthalpy at 298.15 K (Hartree): -358.849145
Free energy at 298.15 K (Hartree): -358.89214
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1488.221052197
Atomization energy at 298.15 K (kcal/mol): -1495.9689058201
Atomization enthalpy at 298.15 K (kcal/mol): -1504.266457327
Atomization free energy at 298.15 K (kcal/mol): -1388.285223875