| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(c(=O)n1c2ccccc2Br)N)COC |
| Molar mass | 325.04259 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92747 |
| Number of basis functions | 332 |
| Zero Point Vibrational Energy | 0.302544 |
| InChI | InChI=1/C13H16BrN3O2/c1-3-16-11(8-19-2)12(15)13(18)17(16)10-7-5-4-6-9(10)14/h4-7H,3,8,15H2,1-2H3 |
| Number of occupied orbitals | 83 |
| Energy at 0K | -3384.202914 |
| Input SMILES | COCc1c(N)c(=O)n(n1CC)c1ccccc1Br |
| Number of orbitals | 332 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C13H16BrN3O2/c1-3-16-11(8-19-2)12(15)13(18)17(16)10-7-5-4-6-9(10)14/h4-7H,3,8,15H2,1-2H3 |
| Total Energy | -3384.184677 |
| Entropy | 2.255274D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3384.183732 |
| Standard InChI Key | InChIKey=KMOOASVOQJBOHG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1N([C]2[CH][CH][CH][CH][C]2Br)C(=O)C(=C1COC)N |
| SMILES | COCc1c(N)c(=O)n(n1CC)[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3384.250973 |
| Thermal correction to Energy | 0.320782 |
| Thermal correction to Enthalpy | 0.321726 |
| Thermal correction to Gibbs energy | 0.254485 |
