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All data (experiment and calculated) in the CCCBDB for NH2CONHC2H5 (Urea, ethyl-)

1907021335
Other names
1-Ethylurea; Ethylurea; N-Ethylurea; Urea, 1-ethyl-; Urea, ethyl-;
INChI
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)

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   213  
Energy 298.15K   210  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  144 
Entropy at any temperature   144  
Integrated Heat Capacity integrated heat capacity  144 
Heat Capacity (Cp) Heat capacity x144x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  177 
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants  203 
Point Group  203 
Vibrations Vibrational Frequencies vibrations  199 
Vibrational Intensities  208 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   174  
Dipole dipole  179 
Quadrupole quadrupole  173 
Polarizability polarizability  161 
Other results Spin   0  
Number of basis functions   5  
Conformations   1