CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	103.14	0.54	kJ mol^-1	webbook
Hfg(0K)		0.54	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	90.89		J K^-1 mol^-1	TRC

Bond Type	Count
H-C	7
C-C	1
C=C	2
C-N	3

Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	N13
C5	H6
C5	C7
C5	C11
C7	H8
C7	C9
C9	H10
C9	N13
C11	H12
C11	N13

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True							C₁	3	5

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	N13
C5	H6
C5	C7
C5	C11
C7	H8
C7	C9
C9	H10
C9	N13
C11	H12
C11	N13

squib	reference	DOI
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	N13
C5	H6
C5	C7
C5	C11
C7	H8
C7	C9
C9	H10
C9	N13
C11	H12
C11	N13

Experimental data for C5H7N (1H-Pyrrole, 1-methyl-)

Experimental data for C₅H₇N (1H-Pyrrole, 1-methyl-)

Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	N13
C5	H6
C5	C7
C5	C11
C7	H8
C7	C9
C9	H10
C9	N13
C11	H12
C11	N13