Molecule SMILES: CC(OC(C)C#N)C=O
Rotational constants A, B, C (GHz): 2.69696, 0.91135, 0.83388
Dipole moment mu (Debye): 3.4977
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1450.7162
Zero-point vibrational energy (Hartree): 0.143461
Internal energy at 0 K (Hartree): -439.100222
Internal energy at 298.15 K (Hartree): -439.089835
Enthalpy at 298.15 K (Hartree): -439.088891
Free energy at 298.15 K (Hartree): -439.136844
Heat capacity at 298.15 K (cal/mol K): 35.588
Atomization energy at 0 K (kcal/mol): -1759.606772026
Atomization energy at 298.15 K (kcal/mol): -1769.086550489
Atomization enthalpy at 298.15 K (kcal/mol): -1779.162462502
Atomization free energy at 298.15 K (kcal/mol): -1639.4538587421