retrievium

C[C@H](c1ccccc1F)N[C@H]2CCCCC[C@@H]2C#N

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H](c1ccccc1F)N[C@H]2CCCCC[C@@H]2C#N
Molar mass	260.16888
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.61537
Number of basis functions	327
Zero Point Vibrational Energy	0.370623
InChI	InChI=1/C16H21FN2/c1-12(14-8-5-6-9-15(14)17)19-16-10-4-2-3-7-13(16)11-18/h5-6,8-9,12-13,16,19H,2-4,7,10H2,1H3/t12-,13-,16+/m1/s1
Number of occupied orbitals	70
Energy at 0K	-826.074619
Input SMILES	N#C[C@H]1CCCCC[C@@H]1N[C@@H](c1ccccc1F)C
Number of orbitals	327
Number of virtual orbitals	257
Standard InChI	InChI=1S/C16H21FN2/c1-12(14-8-5-6-9-15(14)17)19-16-10-4-2-3-7-13(16)11-18/h5-6,8-9,12-13,16,19H,2-4,7,10H2,1H3/t12-,13-,16+/m1/s1
Total Energy	-826.057789
Entropy	2.139460D-04
Number of imaginary frequencies	0
Enthalpy	-826.056845
Standard InChI Key	InChIKey=IQMSKAGYQFEJQB-IOASZLSFSA-N
Final Isomeric SMILES	C[C@@H](N[C@H]1CCCCC[C@@H]1C#N)[C]2[CH][CH][CH][CH][C]2F
SMILES	N#C[C@H]1CCCCC[C@@H]1N[C@@H]([C]1[CH][CH][CH][CH][C]1F)C
Gibbs energy	-826.120633
Thermal correction to Energy	0.387453
Thermal correction to Enthalpy	0.388397
Thermal correction to Gibbs energy	0.324609