retrievium

C[C@H]1CC[C@@H]([C@@H](C1)[NH2+][C@@H]2CCC[C@@H]([C@@H]2C)C)C(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[C@H]1CC[C@@H]([C@@H](C1)[NH2+][C@@H]2CCC[C@@H]([C@@H]2C)C)C(C)C
Molar mass	266.28478
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	16.04887
Number of basis functions	357
Zero Point Vibrational Energy	0.560946
InChI	InChI=1/C18H36N/c1-12(2)16-10-9-13(3)11-18(16)19-17-8-6-7-14(4)15(17)5/h12-18H,6-11,19H2,1-5H3/t13-,14-,15-,16+,17+,18+/m0/s1
Number of occupied orbitals	75
Energy at 0K	-756.306841
Input SMILES	C[C@H]1CC[C@@H]([C@@H](C1)[NH2+][C@@H]1CCC[C@@H]([C@@H]1C)C)C(C)C
Number of orbitals	357
Number of virtual orbitals	282
Standard InChI	InChI=1S/C18H36N/c1-12(2)16-10-9-13(3)11-18(16)19-17-8-6-7-14(4)15(17)5/h12-18H,6-11,19H2,1-5H3/t13-,14-,15-,16+,17+,18+/m0/s1
Total Energy	-756.286894
Entropy	2.324434D-04
Number of imaginary frequencies	0
Enthalpy	-756.28595
Standard InChI Key	InChIKey=PSPSDWRJJQWUSV-SJUNHDGSSA-N
Final Isomeric SMILES	C[C@H]1CC[C@H](C(C)C)[C@@H](C1)[NH2][C@@H]2CCC[C@H](C)[C@@H]2C
SMILES	C[C@H]1CC[C@@H]([C@@H](C1)[NH2][C@@H]1CCC[C@@H]([C@@H]1C)C)C(C)C
Gibbs energy	-756.355253
Thermal correction to Energy	0.580893
Thermal correction to Enthalpy	0.581838
Thermal correction to Gibbs energy	0.512534