Molecule SMILES: CC(=O)C(CO)CC#C
Rotational constants A, B, C (GHz): 2.44238, 1.10426, 0.84593
Dipole moment mu (Debye): 2.6013
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1379.0437
Zero-point vibrational energy (Hartree): 0.155535
Internal energy at 0 K (Hartree): -423.009732
Internal energy at 298.15 K (Hartree): -422.999256
Enthalpy at 298.15 K (Hartree): -422.998311
Free energy at 298.15 K (Hartree): -423.046313
Heat capacity at 298.15 K (cal/mol K): 37.25
Atomization energy at 0 K (kcal/mol): -1851.42765396
Atomization energy at 298.15 K (kcal/mol): -1861.7407643751
Atomization enthalpy at 298.15 K (kcal/mol): -1872.409044884
Atomization free energy at 298.15 K (kcal/mol): -1724.87163884