retrievium

c1ccc(cc1)C[C@H]2CC[C@@]3(C2)[C@@H](CCCN3Br)O

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1ccc(cc1)C[C@H]2CC[C@@]3(C2)[C@@H](CCCN3Br)O
mol_mass	323.08848
pressure	1
basis_set	6-31G(d)
homo_lumo	12.26244
basis_count	344
energy_zpve	0.381966
final_inchi	InChI=1/C16H22BrNO/c17-18-10-4-7-15(19)16(18)9-8-14(12-16)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,19H,4,7-12H2/t14-,15-,16-/m1/s1
num_occ_orb	84
energy_at_0k	-3317.480048
input_smiles	O[C@@H]1CCCN([C@]21CC[C@@H](C2)Cc1ccccc1)Br
num_orbitals	344
num_virt_orb	260
final_std_inchi	InChI=1S/C16H22BrNO/c17-18-10-4-7-15(19)16(18)9-8-14(12-16)11-13-5-2-1-3-6-13/h1-3,5-6,14-15,19H,4,7-12H2/t14-,15-,16-/m1/s1
energy_thermochem	-3317.463684
entropy_thermochem	2.127352D-04
num_imaginary_freq	0
enthalpy_thermochem	-3317.46274
final_std_inchi_key	InChIKey=GMWSOJWZMIFRTK-BZUAXINKSA-N
final_isomeric_smiles	O[C@@H]1CCCN(Br)[C@@]12CC[C@H](C[C]3[CH][CH][CH][CH][CH]3)C2
final_canonical_smiles	O[C@@H]1CCCN([C@]21CC[C@@H](C2)C[C]1[CH][CH][CH][CH][CH]1)Br
gibbs_energy_thermochem	-3317.526167
thermal_correction_to_energy	0.39833
thermal_correction_to_enthalpy	0.399275
thermal_correction_to_gibbs_energy	0.335847