Molecule SMILES: CC(C#N)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.45006, 0.94365, 0.80987
Dipole moment mu (Debye): 3.8558
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1366.6153
Zero-point vibrational energy (Hartree): 0.120904
Internal energy at 0 K (Hartree): -437.921007
Internal energy at 298.15 K (Hartree): -437.911185
Enthalpy at 298.15 K (Hartree): -437.910241
Free energy at 298.15 K (Hartree): -437.957396
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1647.490366505
Atomization energy at 298.15 K (kcal/mol): -1655.547582065
Atomization enthalpy at 298.15 K (kcal/mol): -1664.437502068
Atomization free energy at 298.15 K (kcal/mol): -1540.562205396