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

All data (experiment and calculated) in the CCCBDB for NH2COOC2H5 (Urethane)

Other names
A 11032; Aethylcarbamat; Aethylurethan; Carbamic acid, ethyl ester; Carbamidsaeure-aethylester; Estane 5703; Ethyl carbamate; Ethyl ester of carbamic acid; Ethyl urethan; Ethyl urethane; Ethylester kyseliny karbaminove; Leucethane; Leucothane; NSC 746; O-Ethylurethane; Pracarbamin; Pracarbamine; Rcra waste number U238; U-Compound; Uretan; Urethane; X 41; Uretan etylowy; Urethan;
INChI
InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)

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   190  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  159 
Entropy at any temperature   159  
Integrated Heat Capacity integrated heat capacity  159 
Heat Capacity (Cp) Heat capacity  159 
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles  154 
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  176 
Point Group  176 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  154 
Quadrupole quadrupole  147 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1