retrievium

CN5[C@@H]4CC[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)C(=C/c1ccncc1)/C[C@@H]23)[C@]4(C)C=CC5=O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CN5[C@@H]4CC[C@H]2[C@@H](CC[C@@]3(C)[C@H](O)C(=C/c1ccncc1)/C[C@@H]23)[C@]4(C)C=CC5=O
Molar mass	392.24638
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	11.49617
Number of basis functions	499
Zero Point Vibrational Energy	0.57255
InChI	InChI=1/C25H32N2O2/c1-24-11-7-22(28)27(3)21(24)5-4-18-19(24)6-10-25(2)20(18)15-17(23(25)29)14-16-8-12-26-13-9-16/h7-9,11-14,18-21,23,29H,4-6,10,15H2,1-3H3/b17-14+/t18-,19+,20-,21+,23+,24-,25+/m0/s1
Number of occupied orbitals	106
Energy at 0K	-1223.378031
Input SMILES	O=C1C=C[C@@]2([C@H](N1C)CC[C@H]1[C@H]2CC[C@@]2([C@H]1C/C(=C\c1ccncc1)/[C@H]2O)C)C
Number of orbitals	499
Number of virtual orbitals	393
Standard InChI	InChI=1S/C25H32N2O2/c1-24-11-7-22(28)27(3)21(24)5-4-18-19(24)6-10-25(2)20(18)15-17(23(25)29)14-16-8-12-26-13-9-16/h7-9,11-14,18-21,23,29H,4-6,10,15H2,1-3H3/b17-14+/t18-,19+,20-,21+,23+,24-,25+/m0/s1
Total Energy	-1223.354195
Entropy	2.626966D-04
Number of imaginary frequencies	0
Enthalpy	-1223.353251
Standard InChI Key	InChIKey=SINXEYLFXFHPMM-YGAJUNKASA-N
Final Isomeric SMILES	CN1[C@@H]2CC[C@H]3[C@@H](CC[C@@]4(C)[C@H](O)C(/C[C@@H]34)=C/[C]5[CH][CH][N][CH][CH]5)[C@]2(C)C=CC1=O
SMILES	O=C1C=C[C@@]2([C@H](N1C)CC[C@H]1[C@H]2CC[C@@]2([C@H]1C/C(=C\[C]1[CH][CH][N][CH][CH]1)/[C@H]2O)C)C
Gibbs energy	-1223.431574
Thermal correction to Energy	0.596386
Thermal correction to Enthalpy	0.59733
Thermal correction to Gibbs energy	0.519007