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

All data (experiment and calculated) in the CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

Other names
1-Propene, 2-methyl-; γ-Butylene; 1,1-Dimethylethylene; 2-Methyl-1-propene; 2-Methylpropene; 2-Methylpropene-isobutylene; Isobutene; Isobutylene; iso-C4H8; Isopropylidenemethylene; Liquefied petroleum gas; Methylpropene; Propene, 2-methyl-; UN 1055; UN 1075; gamma-Butylene; 2-methylprop-1-ene;
INChI
InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3

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 x    
Energy 0K   233  
Energy 298.15K   221  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x216x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x187x
Point Group  188 
Vibrations Vibrational Frequencies vibrations x186x
Vibrational Intensities  183 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x155x
Quadrupole quadrupole  149 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1