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

All data (experiment and calculated) in the CCCBDB for C5H5NO (2(5H)-Pyridinone)

INChI
InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1,3-4H,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      
Enthalpy 0K enthalpy of formation      
Energy 0K   53  
Energy 298.15K   38  
Atomization Enthalpy 298.15K  36 
Atomization Enthalpy 0K  39 
Entropy (298.15K) entropy  34 
Entropy at any temperature   34  
Integrated Heat Capacity integrated heat capacity  34 
Heat Capacity (Cp) Heat capacity  34 
Nuclear Repulsion Energy   49  
HOMO-LUMO Energies HOMO energies   49  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  48  
Internal Coordinates bond lengths bond angles  48 
Products of moments of inertia moments of inertia  48 
Rotational Constants rotational constants  49 
Point Group  50 
Vibrations Vibrational Frequencies vibrations  48 
Vibrational Intensities  48 
Zero-point energies  48 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   46  
Dipole dipole  46 
Quadrupole quadrupole  46 
Polarizability polarizability  47 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   2  
Conformations   1