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sci.molecular-orbital-humo-lumo Calculator
Calculates HOMO-LUMO gap and molecular orbital energies using Hückel MO theory for conjugated π systems. Small HOMO-LUMO gap predicts reactivity — beta-carotene's small gap (visible absorption at ~450 nm) gives carrots their orange colour; benzene's large gap makes it relatively stable.
Inputs
Homo Energy Ev
Capacity to do work (J or kWh). Conserved — converts between forms but total stays constant in a closed system.
Lumo Energy Ev
Capacity to do work (J or kWh). Conserved — converts between forms but total stays constant in a closed system.
Results
HOMO-LUMO gap (eV)
Reference formula or conversion factor shown for context.
chemical hardness eta (eV)
Sample size or count used in the calculation.
ionization potential (eV)
The value at the specified point or condition.
electron affinity (eV)
Sample size or count used in the calculation.
Mulliken electronegativity (eV)
The value at the specified point or condition.
gap > 4 eV
Reference formula or conversion factor shown for context.