| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)N2[C@@H](CNC2=O)c3ccco3 |
| Molar mass | 258.10044 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.097 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.284481 |
| InChI | InChI=1/C14H14N2O3/c1-18-11-6-4-10(5-7-11)16-12(9-15-14(16)17)13-3-2-8-19-13/h2-8,12H,9H2,1H3,(H,15,17)/t12-/m0/s1/f/h15H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -871.493341 |
| Input SMILES | COc1ccc(cc1)N1C(=O)NC[C@H]1c1ccco1 |
| Number of orbitals | 313 |
| Number of virtual orbitals | 245 |
| Standard InChI | InChI=1S/C14H14N2O3/c1-18-11-6-4-10(5-7-11)16-12(9-15-14(16)17)13-3-2-8-19-13/h2-8,12H,9H2,1H3,(H,15,17)/t12-/m0/s1 |
| Total Energy | -871.478096 |
| Entropy | 2.067013D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -871.477151 |
| Standard InChI Key | InChIKey=SQGDRMCRNHXDQP-LBPRGKRZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2[C@@H](CNC2=O)c3occc3 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)NC[C@H]1C1=[CH][CH]=CO1 |
| Gibbs energy | -871.538779 |
| Thermal correction to Energy | 0.299726 |
| Thermal correction to Enthalpy | 0.300671 |
| Thermal correction to Gibbs energy | 0.239043 |
