MolCalcThe Molecule Calculator

oxidane 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	206.64	kJ mol^-1
Total (Trans. + Rot. + Vib.)	216.55	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	84.13	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	117.39	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	158.50	J mol^-1 K^-1
Rotational	105.90	J mol^-1 K^-1
Vibrational	90.31	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	354.71	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-700.84	kJ mol^-1

Molecular Orbitals

1 -551.41 eV View
2 -550.41 eV View
3 -549.38 eV View
4 -35.20 eV View
5 -34.32 eV View
6 -33.63 eV View
7 -17.67 eV View
8 -16.85 eV View
9 -16.58 eV View
10 -13.03 eV View
11 -12.15 eV View
12 -11.78 eV View
13 -10.63 eV View
14 -10.46 eV View
15 -9.81 eV View
16 15.44 eV View
17 16.97 eV View
18 18.18 eV View
19 20.15 eV View
20 20.79 eV View
21 22.24 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 96.45 cm^-1 View
2 127.13 cm^-1 View
3 145.21 cm^-1 View
4 193.16 cm^-1 View
5 227.93 cm^-1 View
6 239.59 cm^-1 View
7 254.23 cm^-1 View
8 296.76 cm^-1 View
9 349.64 cm^-1 View
10 393.91 cm^-1 View
11 486.86 cm^-1 View
12 603.17 cm^-1 View
13 1729.24 cm^-1 View
14 1731.13 cm^-1 View
15 1752.97 cm^-1 View
16 3827.59 cm^-1 View
17 3840.42 cm^-1 View
18 3846.93 cm^-1 View
19 3970.13 cm^-1 View
20 3974.66 cm^-1 View
21 3980.94 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-12.00	kJ mol^-1
Polar Solvation Energy	-24.62	kJ mol^-1
Nonpolar Solvation Energy	12.58	kJ mol^-1

Surface Area	80.97	Å²
Charge of Molecule	0
Dipole	1.18	Debye