Molecule SMILES: OCC(O)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.93613, 1.10587, 0.96489
Dipole moment mu (Debye): 3.4304
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1220.4609
Zero-point vibrational energy (Hartree): 0.121903
Internal energy at 0 K (Hartree): -475.034915
Internal energy at 298.15 K (Hartree): -475.025492
Enthalpy at 298.15 K (Hartree): -475.024548
Free energy at 298.15 K (Hartree): -475.06946
Heat capacity at 298.15 K (cal/mol K): 33.588
Atomization energy at 0 K (kcal/mol): -1582.2928089141
Atomization energy at 298.15 K (kcal/mol): -1590.599773056
Atomization enthalpy at 298.15 K (kcal/mol): -1599.489693059
Atomization free energy at 298.15 K (kcal/mol): -1473.951497537