MolCalcThe Molecule Calculator

azane 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	175.71	kJ mol^-1
Total (Trans. + Rot. + Vib.)	185.63	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	41.47	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	74.73	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.79	J mol^-1 K^-1
Rotational	94.51	J mol^-1 K^-1
Vibrational	37.83	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	290.13	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	2236.48	kJ mol^-1

Molecular Orbitals

1 -573.76 eV View
2 -573.75 eV View
3 -438.39 eV View
4 -54.88 eV View
5 -53.36 eV View
6 -44.29 eV View
7 -36.09 eV View
8 -34.98 eV View
9 -33.35 eV View
10 -31.62 eV View
11 -30.77 eV View
12 -30.55 eV View
13 -26.52 eV View
14 -7.94 eV View
15 -7.30 eV View
16 -1.19 eV View
17 -0.44 eV View
18 1.45 eV View
19 2.20 eV View
20 3.55 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 85.14 cm^-1 View
2 191.42 cm^-1 View
3 283.74 cm^-1 View
4 547.90 cm^-1 View
5 598.11 cm^-1 View
6 850.87 cm^-1 View
7 932.42 cm^-1 View
8 1049.96 cm^-1 View
9 1089.85 cm^-1 View
10 1150.06 cm^-1 View
11 1182.03 cm^-1 View
12 1562.88 cm^-1 View
13 1570.93 cm^-1 View
14 3238.83 cm^-1 View
15 3401.30 cm^-1 View
16 3407.00 cm^-1 View
17 3587.83 cm^-1 View
18 3616.70 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-1007.90	kJ mol^-1
Polar Solvation Energy	-1018.19	kJ mol^-1
Nonpolar Solvation Energy	10.28	kJ mol^-1

Surface Area	69.65	Å²
Charge of Molecule	2
Dipole	1.74	Debye