Molecule SMILES: CC(CN)(C#N)N1CC1
Rotational constants A, B, C (GHz): 1.94355, 1.51336, 1.19527
Dipole moment mu (Debye): 2.9896
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1167.9389
Zero-point vibrational energy (Hartree): 0.170331
Internal energy at 0 K (Hartree): -399.304899
Internal energy at 298.15 K (Hartree): -399.295046
Enthalpy at 298.15 K (Hartree): -399.294101
Free energy at 298.15 K (Hartree): -399.339248
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -1863.501554629
Atomization energy at 298.15 K (kcal/mol): -1875.093528386
Atomization enthalpy at 298.15 K (kcal/mol): -1886.3548049
Atomization free energy at 298.15 K (kcal/mol): -1728.447185122