Molecule SMILES: CC(O)(CN1CC1)C#N
Rotational constants A, B, C (GHz): 3.28461, 0.97128, 0.92448
Dipole moment mu (Debye): 5.6913
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1341.3108
Zero-point vibrational energy (Hartree): 0.157645
Internal energy at 0 K (Hartree): -419.184747
Internal energy at 298.15 K (Hartree): -419.175203
Enthalpy at 298.15 K (Hartree): -419.174259
Free energy at 298.15 K (Hartree): -419.219282
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1800.3760317561
Atomization energy at 298.15 K (kcal/mol): -1811.27335305
Atomization enthalpy at 298.15 K (kcal/mol): -1821.942261068
Atomization free energy at 298.15 K (kcal/mol): -1672.1759430561