Molecule SMILES: OCCC(CC#N)C=O
Rotational constants A, B, C (GHz): 3.06408, 0.79209, 0.66142
Dipole moment mu (Debye): 4.1746
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1630.9018
Zero-point vibrational energy (Hartree): 0.144678
Internal energy at 0 K (Hartree): -439.100022
Internal energy at 298.15 K (Hartree): -439.089536
Enthalpy at 298.15 K (Hartree): -439.088591
Free energy at 298.15 K (Hartree): -439.13728
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1759.4812702261
Atomization energy at 298.15 K (kcal/mol): -1768.8989252981
Atomization enthalpy at 298.15 K (kcal/mol): -1778.974209802
Atomization free energy at 298.15 K (kcal/mol): -1639.727452666