I.B.3. (II.A.2.) |
Other names |
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2,3-Dihydro-4H-pyran; δ(Sup2)-Dihydropyran; δ2-Dihydropyran; 2H-3,4-Dihydropyran; 2H-Pyran, 3,4-dihydro-; 2,3-Dihydropyran; 3,4-Dihdro-2H-pyrane; 3,4-Dihydro-1H-pyran; 3,4-Dihydro-2H-pyran; 3,4-Dihydro-2-pyran; 3,4-Dihydropyran; 5,6-Dihydro-4H-pyran; Dihydropyran; Pyran, dihydro-; delta ^{2}-Dihydropyran; delta2-Dihydropyran; |
INChI |
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InChI=1/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2 |
Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|
Energies Entropies |
Enthalpy 298.15K | x | ||
Enthalpy 0K | ||||
Energy 0K | 192 | |||
Energy 298.15K | 165 | |||
Atomization Enthalpy 298.15K | x | 159 | x | |
Atomization Enthalpy 0K | 163 | |||
Entropy (298.15K) | 152 | |||
Entropy at any temperature | 152 | |||
Integrated Heat Capacity | 152 | |||
Heat Capacity (Cp) | x | 152 | x | |
Nuclear Repulsion Energy | 186 | |||
HOMO-LUMO Energies | 178 | |||
Barriers to Internal Rotation | 0 | |||
Geometries | Cartesians | 159 | ||
Internal Coordinates | x | 159 | x | |
Products of moments of inertia | 174 | |||
Rotational Constants | 179 | |||
Point Group | 183 | |||
Vibrations | Vibrational Frequencies | 177 | ||
Vibrational Intensities | 176 | |||
Zero-point energies | 177 | |||
Vibrational scaling factors | ||||
Anharmonic frequencies and constants | 2 | |||
Electronic States | Electronic states | x | 0 | |
Electrostatics | Atom charges | 155 | ||
Dipole | 157 | |||
Quadrupole | 152 | |||
Polarizability | 134 | |||
Other results | Spin | 0 | ||
Number of basis functions | 6 | |||
Diagnostics | 4 | |||
Conformations | 1 |