Molecule SMILES: COCC(CC#N)C=O
Rotational constants A, B, C (GHz): 3.29429, 0.81309, 0.70491
Dipole moment mu (Debye): 6.0378
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1592.436
Zero-point vibrational energy (Hartree): 0.144725
Internal energy at 0 K (Hartree): -439.094204
Internal energy at 298.15 K (Hartree): -439.083876
Enthalpy at 298.15 K (Hartree): -439.082932
Free energy at 298.15 K (Hartree): -439.131228
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1755.8304228641
Atomization energy at 298.15 K (kcal/mol): -1765.347224358
Atomization enthalpy at 298.15 K (kcal/mol): -1775.423136371
Atomization free energy at 298.15 K (kcal/mol): -1635.9297681981