Molecule SMILES: CC(O)(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.66874, 1.24305, 1.05726
Dipole moment mu (Debye): 3.6696
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1167.425
Zero-point vibrational energy (Hartree): 0.130169
Internal energy at 0 K (Hartree): -458.925455
Internal energy at 298.15 K (Hartree): -458.91498
Enthalpy at 298.15 K (Hartree): -458.914035
Free energy at 298.15 K (Hartree): -458.960772
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -1662.2098451181
Atomization energy at 298.15 K (kcal/mol): -1670.745850045
Atomization enthalpy at 298.15 K (kcal/mol): -1680.228138544
Atomization free energy at 298.15 K (kcal/mol): -1547.9755967221