Molecule SMILES: CC(CO)(C=O)C#C
Rotational constants A, B, C (GHz): 2.50637, 1.72508, 1.38341
Dipole moment mu (Debye): 3.3419
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 966.0126
Zero-point vibrational energy (Hartree): 0.125953
Internal energy at 0 K (Hartree): -383.704937
Internal energy at 298.15 K (Hartree): -383.695342
Enthalpy at 298.15 K (Hartree): -383.694398
Free energy at 298.15 K (Hartree): -383.739373
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1564.356719167
Atomization energy at 298.15 K (kcal/mol): -1572.55637927
Atomization enthalpy at 298.15 K (kcal/mol): -1581.446926782
Atomization free energy at 298.15 K (kcal/mol): -1458.952777419