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

All data (experiment and calculated) in the CCCBDB for C4H7NO (Ethoxyacetonitrile)

INChI
InChI=1/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3

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   175  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  164 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  146 
Quadrupole quadrupole  91 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1