| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cnn1C)/C=C\2/C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5([C@@H]4CC[C@@]3(C2=O)C)C |
| Molar mass | 392.24638 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55195 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.569916 |
| InChI | InChI=1/C25H32N2O2/c1-15-17(14-26-27(15)4)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,13-14,20-22H,5-10,12H2,1-4H3/b16-11-/t20-,21-,22+,24+,25+/m1/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1223.354269 |
| Input SMILES | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C/C(=C/c1cnn(c1C)C)/C2=O)C)C |
| Number of orbitals | 499 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C25H32N2O2/c1-15-17(14-26-27(15)4)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,13-14,20-22H,5-10,12H2,1-4H3/b16-11-/t20-,21-,22+,24+,25+/m1/s1 |
| Total Energy | -1223.329093 |
| Entropy | 2.758477D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1223.328149 |
| Standard InChI Key | InChIKey=SGZGWFBJNFOJSO-IJROUOPXSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][N]N1C)/C=C2/C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O |
| SMILES | O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C/C(=C/[C]1[CH][N][N]([C]1C)C)/C2=O)C)C |
| Gibbs energy | -1223.410393 |
| Thermal correction to Energy | 0.595092 |
| Thermal correction to Enthalpy | 0.596036 |
| Thermal correction to Gibbs energy | 0.513792 |
