Molecule SMILES: COC(CC#N)C(C)=O
Rotational constants A, B, C (GHz): 2.28304, 1.14845, 0.83248
Dipole moment mu (Debye): 3.7455
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1377.5281
Zero-point vibrational energy (Hartree): 0.143991
Internal energy at 0 K (Hartree): -439.104337
Internal energy at 298.15 K (Hartree): -439.093889
Enthalpy at 298.15 K (Hartree): -439.092945
Free energy at 298.15 K (Hartree): -439.140832
Heat capacity at 298.15 K (cal/mol K): 35.472
Atomization energy at 0 K (kcal/mol): -1762.188971561
Atomization energy at 298.15 K (kcal/mol): -1771.6304719751
Atomization enthalpy at 298.15 K (kcal/mol): -1781.706383988
Atomization free energy at 298.15 K (kcal/mol): -1641.956364634