MolCalcThe Molecule Calculator

azane

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	147.34	kJ mol^-1
Total (Trans. + Rot. + Vib.)	157.25	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	53.59	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	86.85	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	163.24	J mol^-1 K^-1
Rotational	117.43	J mol^-1 K^-1
Vibrational	98.72	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	379.39	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-413.68	kJ mol^-1

Molecular Orbitals

1 -540.24 eV View
2 -540.21 eV View
3 -540.19 eV View
4 -418.16 eV View
5 -413.80 eV View
6 -33.77 eV View
7 -27.22 eV View
8 -26.20 eV View
9 -26.17 eV View
10 -13.26 eV View
11 -13.24 eV View
12 -11.89 eV View
13 -10.12 eV View
14 -8.48 eV View
15 -8.47 eV View
16 -7.11 eV View
17 -1.04 eV View
18 -1.03 eV View
19 -0.50 eV View
20 0.12 eV View
21 0.13 eV View
22 15.54 eV View
23 20.28 eV View
24 22.83 eV View
25 22.86 eV View
26 27.53 eV View
27 31.80 eV View
28 31.86 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 10.21 cm^-1 View
2 15.96 cm^-1 View
3 18.51 cm^-1 View
4 89.61 cm^-1 View
5 166.61 cm^-1 View
6 174.23 cm^-1 View
7 596.54 cm^-1 View
8 598.19 cm^-1 View
9 778.07 cm^-1 View
10 1292.59 cm^-1 View
11 1437.23 cm^-1 View
12 1757.46 cm^-1 View
13 1758.82 cm^-1 View
14 1768.23 cm^-1 View
15 1776.45 cm^-1 View
16 3448.39 cm^-1 View
17 3452.62 cm^-1 View
18 3653.17 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-234.50	kJ mol^-1
Polar Solvation Energy	-294.53	kJ mol^-1
Nonpolar Solvation Energy	60.02	kJ mol^-1

Surface Area	113.85	Å²
Charge of Molecule	-1
Dipole	4.16	Debye