Molecule SMILES: CN1CC(C1)OCC#N
Rotational constants A, B, C (GHz): 3.44088, 0.93168, 0.77789
Dipole moment mu (Debye): 2.8357
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1465.2002
Zero-point vibrational energy (Hartree): 0.15834
Internal energy at 0 K (Hartree): -419.175902
Internal energy at 298.15 K (Hartree): -419.166596
Enthalpy at 298.15 K (Hartree): -419.165652
Free energy at 298.15 K (Hartree): -419.211096
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1794.825714651
Atomization energy at 298.15 K (kcal/mol): -1805.8723830871
Atomization enthalpy at 298.15 K (kcal/mol): -1816.541291105
Atomization free energy at 298.15 K (kcal/mol): -1667.039154382