Molecule SMILES: CC(O)C(C#N)C(C)=O
Rotational constants A, B, C (GHz): 1.78329, 1.53803, 0.9731
Dipole moment mu (Debye): 5.3364
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1256.0654
Zero-point vibrational energy (Hartree): 0.143936
Internal energy at 0 K (Hartree): -439.117717
Internal energy at 298.15 K (Hartree): -439.107278
Enthalpy at 298.15 K (Hartree): -439.106334
Free energy at 298.15 K (Hartree): -439.15366
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -1770.5850419811
Atomization energy at 298.15 K (kcal/mol): -1780.0321899761
Atomization enthalpy at 298.15 K (kcal/mol): -1790.108101989
Atomization free energy at 298.15 K (kcal/mol): -1650.006050086