Molecule SMILES: CC#CC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.4113, 1.0267, 0.77727
Dipole moment mu (Debye): 4.5234
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1454.1289
Zero-point vibrational energy (Hartree): 0.107954
Internal energy at 0 K (Hartree): -420.574142
Internal energy at 298.15 K (Hartree): -420.563949
Enthalpy at 298.15 K (Hartree): -420.563005
Free energy at 298.15 K (Hartree): -420.611341
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1578.7762484781
Atomization energy at 298.15 K (kcal/mol): -1585.712732964
Atomization enthalpy at 298.15 K (kcal/mol): -1594.009656962
Atomization free energy at 298.15 K (kcal/mol): -1479.349957464