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

All data (experiment and calculated) in the CCCBDB for C5H5NO (4(1H)-Pryidinone)

INChI
InChI=1/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)

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   39  
Atomization Enthalpy 298.15K  37 
Atomization Enthalpy 0K  39 
Entropy (298.15K) entropy  35 
Entropy at any temperature   35  
Integrated Heat Capacity integrated heat capacity  35 
Heat Capacity (Cp) Heat capacity  35 
Nuclear Repulsion Energy   49  
HOMO-LUMO Energies HOMO energies   50  
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  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   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   47  
Dipole dipole  47 
Quadrupole quadrupole  46 
Polarizability polarizability  48 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   2  
Conformations   1