retrievium

CC1(CC2=C([C@H](C(=C(N2c3ccc(cc3)OC)N)C#N)c4ccc(cc4)[N+](=O)[O-])C(=O)C1)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CC1(CC2=C([C@H](C(=C(N2c3ccc(cc3)OC)N)C#N)c4ccc(cc4)[N+](=O)[O-])C(=O)C1)C
mol_mass	444.17976
pressure	1
basis_set	6-31G(d)
homo_lumo	10.32528
basis_count	543
energy_zpve	0.489412
final_inchi	InChI=1/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-4-6-17(7-5-15)29(31)32)19(14-26)24(27)28(20)16-8-10-18(33-3)11-9-16/h4-11,22H,12-13,27H2,1-3H3/t22-/m0/s1
num_occ_orb	117
energy_at_0k	-1477.309714
input_smiles	COc1ccc(cc1)N1C(=C(C#N)[C@@H](C2=C1CC(C)(C)CC2=O)c1ccc(cc1)[N+](=O)[O-])N
num_orbitals	543
num_virt_orb	426
final_std_inchi	InChI=1S/C25H24N4O4/c1-25(2)12-20-23(21(30)13-25)22(15-4-6-17(7-5-15)29(31)32)19(14-26)24(27)28(20)16-8-10-18(33-3)11-9-16/h4-11,22H,12-13,27H2,1-3H3/t22-/m0/s1
energy_thermochem	-1477.281914
entropy_thermochem	3.009794D-04
num_imaginary_freq	0
enthalpy_thermochem	-1477.280969
final_std_inchi_key	InChIKey=XKTUWRJNTWEVGV-QFIPXVFZSA-N
final_isomeric_smiles	CO[C]1[CH][CH][C]([CH][CH]1)N2C(=C(C#N)[C@H]([C]3[CH][CH][C]([CH][CH]3)N([O])[O])C4=C2CC(C)(C)CC4=O)N
final_canonical_smiles	N#CC1=C(N)N([C]2[CH][CH][C]([CH][CH]2)OC)C2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C(=O)CC(C2)(C)C
gibbs_energy_thermochem	-1477.370706
thermal_correction_to_energy	0.517212
thermal_correction_to_enthalpy	0.518156
thermal_correction_to_gibbs_energy	0.428419