| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2CC(=NO)C[C@H](C2(C#N)c3ccccc3)c4ccccc4 |
| Molar mass | 366.17321 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.22625 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.440206 |
| InChI | InChI=1/C25H22N2O/c26-18-25(21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)16-22(27-28)17-24(25)20-12-6-2-7-13-20/h1-15,23-24,28H,16-17H2/t23-,24+,25- |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1142.779549 |
| Input SMILES | ON=C1C[C@H](c2ccccc2)C([C@@H](C1)c1ccccc1)(C#N)c1ccccc1 |
| Number of orbitals | 464 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C25H22N2O/c26-18-25(21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)16-22(27-28)17-24(25)20-12-6-2-7-13-20/h1-15,23-24,28H,16-17H2/t23-,24+,25- |
| Total Energy | -1142.757884 |
| Entropy | 2.502331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1142.75694 |
| Standard InChI Key | InChIKey=ATZVSTJJKHWCRX-QEIWAGNOSA-N |
| Final Isomeric SMILES | ON=C1C[C@@H]([C]2[CH][CH][CH][CH][CH]2)C(C#N)([C]3[CH][CH][CH][CH][CH]3)[C@H](C1)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O/N=C/1\C[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C@]([C@H](C1)[C]1[CH][CH][CH][CH][CH]1)(C#N)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1142.831547 |
| Thermal correction to Energy | 0.461871 |
| Thermal correction to Enthalpy | 0.462815 |
| Thermal correction to Gibbs energy | 0.388208 |
