Molecule SMILES: CC(OC(=O)C#N)C=O
Rotational constants A, B, C (GHz): 3.78307, 0.84288, 0.76391
Dipole moment mu (Debye): 1.8725
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1427.0069
Zero-point vibrational energy (Hartree): 0.097283
Internal energy at 0 K (Hartree): -473.859499
Internal energy at 298.15 K (Hartree): -473.850086
Enthalpy at 298.15 K (Hartree): -473.849141
Free energy at 298.15 K (Hartree): -473.895244
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1472.5603100841
Atomization energy at 298.15 K (kcal/mol): -1479.096443828
Atomization enthalpy at 298.15 K (kcal/mol): -1486.799744312
Atomization free energy at 298.15 K (kcal/mol): -1378.342971279