Molecule SMILES: CC(NCC1CN1)C#N
Rotational constants A, B, C (GHz): 4.03535, 0.68381, 0.63662
Dipole moment mu (Debye): 4.9934
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1769.2324
Zero-point vibrational energy (Hartree): 0.170907
Internal energy at 0 K (Hartree): -399.299019
Internal energy at 298.15 K (Hartree): -399.289155
Enthalpy at 298.15 K (Hartree): -399.288211
Free energy at 298.15 K (Hartree): -399.334925
Heat capacity at 298.15 K (cal/mol K): 35.213
Atomization energy at 0 K (kcal/mol): -1859.811801709
Atomization energy at 298.15 K (kcal/mol): -1871.396872867
Atomization enthalpy at 298.15 K (kcal/mol): -1882.65877689
Atomization free energy at 298.15 K (kcal/mol): -1725.734463715