Molecule SMILES: CC(OCC#N)C(C)=O
Rotational constants A, B, C (GHz): 3.58317, 0.88888, 0.75266
Dipole moment mu (Debye): 3.3441
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1469.8004
Zero-point vibrational energy (Hartree): 0.143716
Internal energy at 0 K (Hartree): -439.104901
Internal energy at 298.15 K (Hartree): -439.094526
Enthalpy at 298.15 K (Hartree): -439.093582
Free energy at 298.15 K (Hartree): -439.142647
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1762.542886637
Atomization energy at 298.15 K (kcal/mol): -1772.030195208
Atomization enthalpy at 298.15 K (kcal/mol): -1782.106107221
Atomization free energy at 298.15 K (kcal/mol): -1643.0952934691