Molecule SMILES: CC(CN)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.63743, 1.12571, 0.96687
Dipole moment mu (Debye): 6.2536
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1270.8868
Zero-point vibrational energy (Hartree): 0.14672
Internal energy at 0 K (Hartree): -398.153186
Internal energy at 298.15 K (Hartree): -398.143066
Enthalpy at 298.15 K (Hartree): -398.142122
Free energy at 298.15 K (Hartree): -398.18822
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -1768.642901626
Atomization energy at 298.15 K (kcal/mol): -1778.290224992
Atomization enthalpy at 298.15 K (kcal/mol): -1788.366137005
Atomization free energy at 298.15 K (kcal/mol): -1647.389337556