retrievium

CC(=O)[C@H]1CC[C@H]([C@H](C1)[N+](=O)[O-])[NH2+]C2CCC(CC2)[N+](=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=O)[C@H]1CC[C@H]([C@H](C1)[N+](=O)[O-])[NH2+]C2CCC(CC2)[N+](=O)[O-]
Molar mass	314.1716
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	13.49374
Number of basis functions	378
Zero Point Vibrational Energy	0.428944
InChI	InChI=1/C14H24N3O5/c1-9(18)10-2-7-13(14(8-10)17(21)22)15-11-3-5-12(6-4-11)16(19)20/h10-14H,2-8,15H2,1H3/t10-,11-,12-,13+,14-/m0/s1
Number of occupied orbitals	84
Energy at 0K	-1080.931139
Input SMILES	CC(=O)[C@H]1CC[C@H]([C@H](C1)[N+](=O)[O-])[NH2+]C1CCC(CC1)[N+](=O)[O-]
Number of orbitals	378
Number of virtual orbitals	294
Standard InChI	InChI=1S/C14H24N3O5/c1-9(18)10-2-7-13(14(8-10)17(21)22)15-11-3-5-12(6-4-11)16(19)20/h10-14H,2-8,15H2,1H3/t10-,11-,12-,13+,14-/m0/s1
Total Energy	-1080.910917
Entropy	2.490927D-04
Number of imaginary frequencies	0
Enthalpy	-1080.909972
Standard InChI Key	InChIKey=LAAXLVBLCLYAMZ-YHQUGGNUSA-N
Final Isomeric SMILES	CC(=O)[C@H]1CC[C@@H]([NH2][C@@H]2CC[C@H](CC2)N([O])[O])[C@H](C1)N([O])[O]
SMILES	CC(=O)[C@H]1CC[C@H]([C@H](C1)[N]([O])[O])[NH2][C@@H]1CC[C@H](CC1)[N]([O])[O]
Gibbs energy	-1080.984239
Thermal correction to Energy	0.449167
Thermal correction to Enthalpy	0.450111
Thermal correction to Gibbs energy	0.375844