| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CCSc1nc-2c(c(=O)n1CC3CCCC3)C4(CCCC4)Cc5c2cccc5 |
| Molar mass | 404.19224 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33426 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.516815 |
| InChI | InChI=1/C25H28N2OS/c1-2-15-29-24-26-22-20-12-6-5-11-19(20)16-25(13-7-8-14-25)21(22)23(28)27(24)17-18-9-3-4-10-18/h1,5-6,11-12,18H,3-4,7-10,13-17H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1543.736933 |
| Input SMILES | C#CCSc1nc2-c3ccccc3CC3(c2c(=O)n1CC1CCCC1)CCCC3 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C25H28N2OS/c1-2-15-29-24-26-22-20-12-6-5-11-19(20)16-25(13-7-8-14-25)21(22)23(28)27(24)17-18-9-3-4-10-18/h1,5-6,11-12,18H,3-4,7-10,13-17H2 |
| Total Energy | -1543.712303 |
| Entropy | 2.779943D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1543.711359 |
| Standard InChI Key | InChIKey=IPPGTORKBPGTNP-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1[C]2[C]([N][C](SCC#C)N1CC3CCCC3)[C]4[CH][CH][CH][CH][C]4CC25CCCC5 |
| SMILES | C#CCS[C]1[N][C]2[C]([C](=O)N1CC1CCCC1)C1(C[C]3[C]2[CH][CH][CH][CH]3)CCCC1 |
| Gibbs energy | -1543.794243 |
| Thermal correction to Energy | 0.541445 |
| Thermal correction to Enthalpy | 0.542389 |
| Thermal correction to Gibbs energy | 0.459506 |
