Molecule SMILES: CCC(O)(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.07403, 1.32798, 1.16403
Dipole moment mu (Debye): 3.2618
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1196.2324
Zero-point vibrational energy (Hartree): 0.143262
Internal energy at 0 K (Hartree): -439.116171
Internal energy at 298.15 K (Hartree): -439.105555
Enthalpy at 298.15 K (Hartree): -439.10461
Free energy at 298.15 K (Hartree): -439.152343
Heat capacity at 298.15 K (cal/mol K): 37.175
Atomization energy at 0 K (kcal/mol): -1769.6149130671
Atomization energy at 298.15 K (kcal/mol): -1778.950991969
Atomization enthalpy at 298.15 K (kcal/mol): -1789.026276473
Atomization free energy at 298.15 K (kcal/mol): -1649.179620733