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uid 100004

TransitionsLeft-clk & drag: Zoom; Right-clk: reset

Details

Properties

Number of atoms 17
Weight 116.0626 amu
Total energy -347.6284 Hartree
Zero-point energy 85.83828 Kcal/mol
Method B3LYP/N07D
State c1
Solo hydrogens 0
Duo hydrogens 0
Trio hydrogens 0
Quartet hydrogens 4
Quintet hydrogens 0
CH 0
CH2 0
CH3 1
smiles c1(c(cccc1)C#C)C

Reference(s)

Comment(s)

History


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45 species present in version 1.00 of the anharmonic database (Jul 1, 2026)