| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(cc(c2C)/C=C(\C#N)/c3nc(nc(n3)N(C)C)N)C |
| Molar mass | 373.20149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85344 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.445819 |
| InChI | InChI=1/C21H23N7/c1-13-8-6-7-9-18(13)28-14(2)10-16(15(28)3)11-17(12-22)19-24-20(23)26-21(25-19)27(4)5/h6-11H,1-5H3,(H2,23,24,25,26)/f/h23H2 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1189.363764 |
| Input SMILES | N#C/C(=C\c1cc(n(c1C)c1ccccc1C)C)/c1nc(N)nc(n1)N(C)C |
| Number of orbitals | 466 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H23N7/c1-13-8-6-7-9-18(13)28-14(2)10-16(15(28)3)11-17(12-22)19-24-20(23)26-21(25-19)27(4)5/h6-11H,1-5H3,(H2,23,24,25,26) |
| Total Energy | -1189.337348 |
| Entropy | 2.917223D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1189.336404 |
| Standard InChI Key | InChIKey=SAPDHUSNKDDAMW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C](C)[C](C=C2C)C=C(C#N)[C]3[N][C](N)[N][C]([N]3)N(C)C |
| SMILES | N#C/C(=[CH][C]1[CH]=C(N([C]1C)[C]1[CH][CH][CH][CH][C]1C)C)/[C]1[N][C]([N][C]([N]1)N(C)C)N |
| Gibbs energy | -1189.423381 |
| Thermal correction to Energy | 0.472235 |
| Thermal correction to Enthalpy | 0.473179 |
| Thermal correction to Gibbs energy | 0.386202 |
