2,1,3-benzoxadiazole

Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational248.69kJ mol-1
Total (Trans. + Rot. + Vib.)258.60kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational76.73J mol-1 K-1
Total (Trans. + Rot. + Vib.)109.99J mol-1 K-1
Entropy
PropertyValueUnit
Translational168.46J mol-1 K-1
Rotational117.72J mol-1 K-1
Vibrational43.16J mol-1 K-1
Total (Trans. + Rot. + Vib.)329.34J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation430.49kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 188.45 cm-1 View
  • 2 228.41 cm-1 View
  • 3 413.05 cm-1 View
  • 4 417.89 cm-1 View
  • 5 487.76 cm-1 View
  • 6 524.24 cm-1 View
  • 7 547.79 cm-1 View
  • 8 582.33 cm-1 View
  • 9 707.30 cm-1 View
  • 10 748.58 cm-1 View
  • 11 775.86 cm-1 View
  • 12 777.12 cm-1 View
  • 13 844.60 cm-1 View
  • 14 878.01 cm-1 View
  • 15 879.79 cm-1 View
  • 16 972.01 cm-1 View
  • 17 1012.88 cm-1 View
  • 18 1013.67 cm-1 View
  • 19 1081.56 cm-1 View
  • 20 1118.96 cm-1 View
  • 21 1150.92 cm-1 View
  • 22 1198.01 cm-1 View
  • 23 1389.45 cm-1 View
  • 24 1395.77 cm-1 View
  • 25 1501.05 cm-1 View
  • 26 1683.60 cm-1 View
  • 27 1754.27 cm-1 View
  • 28 1763.50 cm-1 View
  • 29 1845.13 cm-1 View
  • 30 3047.32 cm-1 View
  • 31 3055.96 cm-1 View
  • 32 3076.27 cm-1 View
  • 33 3079.90 cm-1 View

Aqueous Solvation Energy at 298.15 K


Surface
Dipole
Translucent Molecule
PropertyValueUnit
Total Solvation Energy4.08kJ mol-1
Polar Solvation Energy-15.65kJ mol-1
Nonpolar Solvation Energy19.73kJ mol-1
Surface Area101.03Å2
Charge of Molecule0
Dipole4.93Debye