Molecule SMILES: CC(C#N)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.87181, 1.29983, 1.06924
Dipole moment mu (Debye): 3.5528
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1171.2431
Zero-point vibrational energy (Hartree): 0.160122
Internal energy at 0 K (Hartree): -382.008577
Internal energy at 298.15 K (Hartree): -382.000163
Enthalpy at 298.15 K (Hartree): -381.999219
Free energy at 298.15 K (Hartree): -382.042151
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1826.503623989
Atomization energy at 298.15 K (kcal/mol): -1838.110657962
Atomization enthalpy at 298.15 K (kcal/mol): -1848.77956598
Atomization free energy at 298.15 K (kcal/mol): -1697.956522812