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

All data (experiment and calculated) in the CCCBDB for C5H5NO (2(3H)-Pyridinone)

INChI
InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1-2,4H,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   54  
Energy 298.15K   40  
Atomization Enthalpy 298.15K  38 
Atomization Enthalpy 0K  40 
Entropy (298.15K) entropy  36 
Entropy at any temperature   36  
Integrated Heat Capacity integrated heat capacity  36 
Heat Capacity (Cp) Heat capacity  36 
Nuclear Repulsion Energy   49  
HOMO-LUMO Energies HOMO energies   50  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  49  
Internal Coordinates bond lengths bond angles  49 
Products of moments of inertia moments of inertia  49 
Rotational Constants rotational constants  50 
Point Group  51 
Vibrations Vibrational Frequencies vibrations  50 
Vibrational Intensities  50 
Zero-point energies  50 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   47  
Dipole dipole  47 
Quadrupole quadrupole  46 
Polarizability polarizability  47 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   2  
Conformations   1