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

All data (experiment and calculated) in the CCCBDB for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-)

Other names
2-Methyl-2-oxazoline; 2-Methyloxazoline; 2-Oxazoline, 2-methyl-; Oxazole, 4,5-dihydro-2-methyl-; 2-methyl-4,5-dihydrooxazole;
INChI
InChI=1/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3

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   194  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  163 
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   187  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  183 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  158 
Quadrupole quadrupole  153 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1