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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C5H4O2 (4-Cyclopentene-1,3-dione)

Other names
2-Cyclopentene-1,4-dione; 2-cyclopenten-1,4-dione; 4-Cyclopenten-1,3-dione; Cyclopent-2-en-1,4-dione; cyclopent-2-ene-1,4-dione; cyclopent-4-ene-1,3-dione;
INChI
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   209  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  8 
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  203 
Point Group  207 
Vibrations Vibrational Frequencies vibrations  212 
Vibrational Intensities  212 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   132  
Dipole dipole  131 
Quadrupole quadrupole  129 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1