| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2nc(c(c(=O)n2c1)NC(=O)c3ccc(c(c3)C)C)C |
| Molar mass | 321.14773 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14704 |
| Number of basis functions | 398 |
| Zero Point Vibrational Energy | 0.373493 |
| InChI | InChI=1/C19H19N3O2/c1-11-5-8-16-20-14(4)17(19(24)22(16)10-11)21-18(23)15-7-6-12(2)13(3)9-15/h5-10H,1-4H3,(H,21,23)/f/h21H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1043.315583 |
| Input SMILES | Cc1ccc2n(c1)c(=O)c(c(n2)C)NC(=O)c1ccc(c(c1)C)C |
| Number of orbitals | 398 |
| Number of virtual orbitals | 313 |
| Standard InChI | InChI=1S/C19H19N3O2/c1-11-5-8-16-20-14(4)17(19(24)22(16)10-11)21-18(23)15-7-6-12(2)13(3)9-15/h5-10H,1-4H3,(H,21,23) |
| Total Energy | -1043.294924 |
| Entropy | 2.422975D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1043.29398 |
| Standard InChI Key | InChIKey=UBVUIPKYFMNEHW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)C(=O)N[C]2[C](C)[N][C]3C=CC(=CN3C2=O)C |
| SMILES | C[C]1[CH]=[CH][C]2[N][C]([C]([C](=O)N2C=1)NC(=O)[C]1[CH][CH][C]([C]([CH]1)C)C)C |
| Gibbs energy | -1043.366221 |
| Thermal correction to Energy | 0.394152 |
| Thermal correction to Enthalpy | 0.395096 |
| Thermal correction to Gibbs energy | 0.322854 |
