Molecule SMILES: CN1CC(C1)(C#N)OC
Rotational constants A, B, C (GHz): 2.61842, 1.22052, 0.98759
Dipole moment mu (Debye): 2.8161
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1272.296
Zero-point vibrational energy (Hartree): 0.157381
Internal energy at 0 K (Hartree): -419.177239
Internal energy at 298.15 K (Hartree): -419.167641
Enthalpy at 298.15 K (Hartree): -419.166697
Free energy at 298.15 K (Hartree): -419.211706
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1795.664694184
Atomization energy at 298.15 K (kcal/mol): -1806.5281299921
Atomization enthalpy at 298.15 K (kcal/mol): -1817.19703801
Atomization free energy at 298.15 K (kcal/mol): -1667.421934872