Molecule SMILES: CN(C)C(C#N)C#N
Rotational constants A, B, C (GHz): 2.41981, 1.87209, 1.32689
Dipole moment mu (Debye): 4.0421
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 959.1693
Zero-point vibrational energy (Hartree): 0.117587
Internal energy at 0 K (Hartree): -358.84018
Internal energy at 298.15 K (Hartree): -358.831427
Enthalpy at 298.15 K (Hartree): -358.830483
Free energy at 298.15 K (Hartree): -358.873494
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1476.419490434
Atomization energy at 298.15 K (kcal/mol): -1484.2583328621
Atomization enthalpy at 298.15 K (kcal/mol): -1492.555884369
Atomization free energy at 298.15 K (kcal/mol): -1376.584691061