Molecule SMILES: CN(C)C(C#N)C1CN1
Rotational constants A, B, C (GHz): 1.97204, 1.4191, 1.07389
Dipole moment mu (Debye): 3.0976
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1230.1797
Zero-point vibrational energy (Hartree): 0.17081
Internal energy at 0 K (Hartree): -399.290374
Internal energy at 298.15 K (Hartree): -399.2806
Enthalpy at 298.15 K (Hartree): -399.279656
Free energy at 298.15 K (Hartree): -399.325269
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1854.386986404
Atomization energy at 298.15 K (kcal/mol): -1866.028533372
Atomization enthalpy at 298.15 K (kcal/mol): -1877.290437395
Atomization free energy at 298.15 K (kcal/mol): -1719.675236811