MolCalcThe Molecule Calculator

oxidane oxidane

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Thermodynamics at 298.15 K and standard pressure

Enthalpy
Property	Value	Unit
Translational	6.20	kJ mol^-1
Rotational	3.72	kJ mol^-1
Vibrational	130.69	kJ mol^-1
Total (Trans. + Rot. + Vib.)	140.61	kJ mol^-1

Heat Capacity at Constant Pressure
Property	Value	Unit
Translational	20.79	J mol^-1 K^-1
Rotational	12.47	J mol^-1 K^-1
Vibrational	47.04	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	80.30	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	153.45	J mol^-1 K^-1
Rotational	89.08	J mol^-1 K^-1
Vibrational	65.96	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	308.49	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-454.91	kJ mol^-1

Molecular Orbitals

1 -551.05 eV View
2 -549.89 eV View
3 -34.95 eV View
4 -33.80 eV View
5 -17.50 eV View
6 -16.35 eV View
7 -12.79 eV View
8 -11.41 eV View
9 -11.07 eV View
10 -9.95 eV View
11 15.85 eV View
12 17.59 eV View
13 20.26 eV View
14 21.30 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 92.31 cm^-1 View
2 122.35 cm^-1 View
3 123.63 cm^-1 View
4 146.00 cm^-1 View
5 218.17 cm^-1 View
6 313.72 cm^-1 View
7 1735.53 cm^-1 View
8 1761.58 cm^-1 View
9 3858.59 cm^-1 View
10 3869.67 cm^-1 View
11 3982.43 cm^-1 View
12 3992.27 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-14.02	kJ mol^-1
Polar Solvation Energy	-21.77	kJ mol^-1
Nonpolar Solvation Energy	7.77	kJ mol^-1

Surface Area	66.15	Å²
Charge of Molecule	0
Dipole	3.76	Debye