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

All data (experiment and calculated) in the CCCBDB for C2H5NO3 (Nitric acid, ethyl ester)

Other names
Ethyl nitrate; Ethylester kyseliny dusicne; NA 1993; Nitric acid, ethyl ester; Nitric ether;
INChI
InChI=1/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3

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   244  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K  194 
Entropy (298.15K) entropy  198 
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity  198 
Heat Capacity (Cp) Heat capacity  198 
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation x11x
Geometries Cartesians  202  
Internal Coordinates bond lengths bond angles x202x
Products of moments of inertia moments of inertia x224x
Rotational Constants rotational constants x229x
Point Group  230 
Vibrations Vibrational Frequencies vibrations x226x
Vibrational Intensities  224 
Zero-point energies x226x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole x163x
Quadrupole quadrupole  159 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   1