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	67.97	kJ mol^-1
Total (Trans. + Rot. + Vib.)	77.88	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	41.56	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	74.81	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	166.17	J mol^-1 K^-1
Rotational	105.82	J mol^-1 K^-1
Vibrational	26.21	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	298.20	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-109.00	kJ mol^-1

Molecular Orbitals

1 -2838.62 eV View
2 -552.56 eV View
3 -549.82 eV View
4 -549.37 eV View
5 -549.37 eV View
6 -298.04 eV View
7 -228.44 eV View
8 -228.43 eV View
9 -228.35 eV View
10 -44.40 eV View
11 -36.86 eV View
12 -36.71 eV View
13 -36.69 eV View
14 -25.06 eV View
15 -21.06 eV View
16 -18.67 eV View
17 -18.57 eV View
18 -14.97 eV View
19 -13.06 eV View
20 -10.79 eV View
21 -10.66 eV View
22 -10.49 eV View
23 -9.96 eV View
24 -9.85 eV View
25 -9.84 eV View
26 5.34 eV View
27 11.63 eV View
28 13.30 eV View
29 13.43 eV View
30 17.45 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 26.80 cm^-1 View
2 274.43 cm^-1 View
3 309.33 cm^-1 View
4 402.54 cm^-1 View
5 420.56 cm^-1 View
6 441.88 cm^-1 View
7 702.50 cm^-1 View
8 916.94 cm^-1 View
9 1001.40 cm^-1 View
10 1069.67 cm^-1 View
11 1074.69 cm^-1 View
12 3878.26 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	0.00	kJ mol^-1
Polar Solvation Energy	0.00	kJ mol^-1
Nonpolar Solvation Energy	0.00	kJ mol^-1

Surface Area		Å²
Charge of Molecule	0
Dipole	0.00	Debye