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	138.57	kJ mol^-1
Total (Trans. + Rot. + Vib.)	148.49	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	31.68	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	64.94	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	153.45	J mol^-1 K^-1
Rotational	84.37	J mol^-1 K^-1
Vibrational	28.76	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	266.57	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-452.56	kJ mol^-1

Molecular Orbitals

1 -550.17 eV View
2 -550.16 eV View
3 -34.83 eV View
4 -33.76 eV View
5 -17.72 eV View
6 -16.22 eV View
7 -12.66 eV View
8 -11.56 eV View
9 -10.51 eV View
10 -9.81 eV View
11 16.26 eV View
12 17.90 eV View
13 20.39 eV View
14 21.82 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 191.45 cm^-1 View
2 196.76 cm^-1 View
3 324.49 cm^-1 View
4 386.34 cm^-1 View
5 864.40 cm^-1 View
6 1307.15 cm^-1 View
7 1746.50 cm^-1 View
8 1806.88 cm^-1 View
9 3768.86 cm^-1 View
10 3780.52 cm^-1 View
11 3969.23 cm^-1 View
12 3977.94 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-9.55	kJ mol^-1
Polar Solvation Energy	-18.47	kJ mol^-1
Nonpolar Solvation Energy	8.95	kJ mol^-1

Surface Area	58.31	Å²
Charge of Molecule	0
Dipole	0.00	Debye