Molecule SMILES: CC1(CN1)C(N)C#N
Rotational constants A, B, C (GHz): 3.025, 1.78311, 1.34864
Dipole moment mu (Debye): 5.3377
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 946.7146
Zero-point vibrational energy (Hartree): 0.142481
Internal energy at 0 K (Hartree): -360.023277
Internal energy at 298.15 K (Hartree): -360.0148
Enthalpy at 298.15 K (Hartree): -360.013856
Free energy at 298.15 K (Hartree): -360.056012
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1590.971885893
Atomization energy at 298.15 K (kcal/mol): -1600.761026293
Atomization enthalpy at 298.15 K (kcal/mol): -1610.24456981
Atomization free energy at 298.15 K (kcal/mol): -1477.402797037