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

All data (experiment and calculated) in the CCCBDB for C3H4O (Cyclopropanone)

Other names
Cyclopropanone;
INChI
InChI=1/C3H4O/c4-3-1-2-3/h1-2H2

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   233  
Energy 298.15K   222  
Atomization Enthalpy 298.15K x217x
Atomization Enthalpy 0K  218 
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity x186x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  184 
Point Group  184 
Vibrations Vibrational Frequencies vibrations  183 
Vibrational Intensities  180 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole x154x
Quadrupole quadrupole  149 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1