| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)NC(=O)CCC(=O)N/N=C/c2c3ccccc3cc4c2cccc4)C |
| Molar mass | 423.19468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.61342 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.496766 |
| InChI | InChI=1/C27H25N3O2/c1-18-11-12-19(2)25(15-18)29-26(31)13-14-27(32)30-28-17-24-22-9-5-3-7-20(22)16-21-8-4-6-10-23(21)24/h3-12,15-17H,13-14H2,1-2H3,(H,29,31)(H,30,32)/b28-17+/f/h29-30H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1349.596886 |
| Input SMILES | O=C(CCC(=O)Nc1cc(C)ccc1C)N/N=C/c1c2ccccc2cc2c1cccc2 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C27H25N3O2/c1-18-11-12-19(2)25(15-18)29-26(31)13-14-27(32)30-28-17-24-22-9-5-3-7-20(22)16-21-8-4-6-10-23(21)24/h3-12,15-17H,13-14H2,1-2H3,(H,29,31)(H,30,32)/b28-17+ |
| Total Energy | -1349.569417 |
| Entropy | 3.178031D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1349.568473 |
| Standard InChI Key | InChIKey=DNTKQFPFVWXUGM-OGLMXYFKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)CCC(=O)N\N=C\[C]2[C]3C=CC=C[C]3[CH][C]4C=CC=C[C]24 |
| SMILES | O=C(CCC(=O)N[C]1[CH][C]([CH][CH][C]1C)C)N/N=C/[C]1[C]2[CH]=[CH][CH]=[CH][C]2[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1349.663226 |
| Thermal correction to Energy | 0.524235 |
| Thermal correction to Enthalpy | 0.52518 |
| Thermal correction to Gibbs energy | 0.430427 |
