Molecule SMILES: CNC(CN1CC1)C#N
Rotational constants A, B, C (GHz): 2.78095, 0.9854, 0.77342
Dipole moment mu (Debye): 4.1988
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1490.384
Zero-point vibrational energy (Hartree): 0.170757
Internal energy at 0 K (Hartree): -399.291796
Internal energy at 298.15 K (Hartree): -399.282
Enthalpy at 298.15 K (Hartree): -399.281056
Free energy at 298.15 K (Hartree): -399.327232
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1855.279304202
Atomization energy at 298.15 K (kcal/mol): -1866.907045972
Atomization enthalpy at 298.15 K (kcal/mol): -1878.168949995
Atomization free energy at 298.15 K (kcal/mol): -1720.907036978