Molecule SMILES: C(CO)C#CC(=O)CO
Rotational constants A, B, C (GHz): 4.88013, 0.50628, 0.46266
Dipole moment mu (Debye): 5.6248
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 2243.3077
Zero-point vibrational energy (Hartree): 0.132001
Internal energy at 0 K (Hartree): -458.930175
Internal energy at 298.15 K (Hartree): -458.919284
Enthalpy at 298.15 K (Hartree): -458.91834
Free energy at 298.15 K (Hartree): -458.969871
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1665.1716875981
Atomization energy at 298.15 K (kcal/mol): -1673.4466487811
Atomization enthalpy at 298.15 K (kcal/mol): -1682.9295647891
Atomization free energy at 298.15 K (kcal/mol): -1553.6853011131