MolCalcThe Molecule Calculator

oxidane methanol

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	206.57	kJ mol^-1
Total (Trans. + Rot. + Vib.)	216.48	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	60.84	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	94.10	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	101.72	J mol^-1 K^-1
Vibrational	85.15	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	344.41	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-448.05	kJ mol^-1

Molecular Orbitals

1 -551.48 eV View
2 -550.13 eV View
3 -302.01 eV View
4 -35.65 eV View
5 -34.03 eV View
6 -24.17 eV View
7 -17.40 eV View
8 -16.57 eV View
9 -16.01 eV View
10 -14.61 eV View
11 -11.81 eV View
12 -11.56 eV View
13 -10.15 eV View
14 -10.03 eV View
15 15.79 eV View
16 17.08 eV View
17 17.99 eV View
18 18.81 eV View
19 19.45 eV View
20 20.90 eV View
21 21.08 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 75.55 cm^-1 View
2 81.47 cm^-1 View
3 97.91 cm^-1 View
4 104.63 cm^-1 View
5 173.87 cm^-1 View
6 283.40 cm^-1 View
7 301.19 cm^-1 View
8 994.69 cm^-1 View
9 1019.83 cm^-1 View
10 1162.73 cm^-1 View
11 1356.28 cm^-1 View
12 1360.93 cm^-1 View
13 1363.57 cm^-1 View
14 1405.94 cm^-1 View
15 1753.59 cm^-1 View
16 3041.20 cm^-1 View
17 3070.16 cm^-1 View
18 3131.15 cm^-1 View
19 3856.88 cm^-1 View
20 3897.41 cm^-1 View
21 3980.84 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-8.59	kJ mol^-1
Polar Solvation Energy	-17.73	kJ mol^-1
Nonpolar Solvation Energy	9.15	kJ mol^-1

Surface Area	78.58	Å²
Charge of Molecule	0
Dipole	3.39	Debye