Molecule SMILES: CC(O)(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.26714, 1.43666, 1.26849
Dipole moment mu (Debye): 3.3523
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1101.4807
Zero-point vibrational energy (Hartree): 0.145773
Internal energy at 0 K (Hartree): -439.075956
Internal energy at 298.15 K (Hartree): -439.066503
Enthalpy at 298.15 K (Hartree): -439.065558
Free energy at 298.15 K (Hartree): -439.110377
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1744.3796386321
Atomization energy at 298.15 K (kcal/mol): -1754.445510501
Atomization enthalpy at 298.15 K (kcal/mol): -1764.520795005
Atomization free energy at 298.15 K (kcal/mol): -1622.845578039