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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   179  
Energy 298.15K   168  
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   172  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  169 
Point Group  170 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  149 
Quadrupole quadrupole  146 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1