Molecule SMILES: CC(CC(O)C#N)C=O
Rotational constants A, B, C (GHz): 2.60892, 0.91832, 0.85255
Dipole moment mu (Debye): 5.0661
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1431.9939
Zero-point vibrational energy (Hartree): 0.144661
Internal energy at 0 K (Hartree): -439.105994
Internal energy at 298.15 K (Hartree): -439.09581
Enthalpy at 298.15 K (Hartree): -439.094866
Free energy at 298.15 K (Hartree): -439.141893
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -1763.2287539741
Atomization energy at 298.15 K (kcal/mol): -1772.835916764
Atomization enthalpy at 298.15 K (kcal/mol): -1782.9118287771
Atomization free energy at 298.15 K (kcal/mol): -1642.622151683