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	74.55	kJ mol^-1
Total (Trans. + Rot. + Vib.)	84.46	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	5.89	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	39.14	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	152.73	J mol^-1 K^-1
Rotational	77.35	J mol^-1 K^-1
Vibrational	1.82	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	231.90	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	31.75	kJ mol^-1

Molecular Orbitals

1 -554.03 eV View
2 -547.12 eV View
3 -37.46 eV View
4 -27.83 eV View
5 -19.46 eV View
6 -14.62 eV View
7 -12.48 eV View
8 -8.00 eV View
9 -7.89 eV View
10 11.38 eV View
11 14.24 eV View
12 18.60 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 691.74 cm^-1 View
2 1069.40 cm^-1 View
3 1185.93 cm^-1 View
4 1676.18 cm^-1 View
5 3810.37 cm^-1 View
6 3957.36 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-35.22	kJ mol^-1
Polar Solvation Energy	-42.38	kJ mol^-1
Nonpolar Solvation Energy	7.15	kJ mol^-1

Surface Area	55.27	Å²
Charge of Molecule	0
Dipole	4.25	Debye