| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1c(cc(cc1Br)C[NH2+]CC2CC[NH2+]CC2)OC |
| Molar mass | 372.14124 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.688 |
| Number of basis functions | 403 |
| Zero Point Vibrational Energy | 0.489734 |
| InChI | InChI=1/C17H29BrN2O2/c1-12(2)22-17-15(18)8-14(9-16(17)21-3)11-20-10-13-4-6-19-7-5-13/h8-9,12-13H,4-7,10-11,19-20H2,1-3H3 |
| Number of occupied orbitals | 97 |
| Energy at 0K | -3488.138147 |
| Input SMILES | COc1cc(C[NH2+]CC2CC[NH2+]CC2)cc(c1OC(C)C)Br |
| Number of orbitals | 403 |
| Number of virtual orbitals | 306 |
| Standard InChI | InChI=1S/C17H29BrN2O2/c1-12(2)22-17-15(18)8-14(9-16(17)21-3)11-20-10-13-4-6-19-7-5-13/h8-9,12-13H,4-7,10-11,19-20H2,1-3H3 |
| Total Energy | -3488.115698 |
| Entropy | 2.637934D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3488.114754 |
| Standard InChI Key | InChIKey=DXLIMDGHHLVVAQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](Br)[C]1OC(C)C)C[NH2]CC2CC[NH2]CC2 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC(C)C)Br)C[NH2]CC1CC[NH2]CC1 |
| Gibbs energy | -3488.193404 |
| Thermal correction to Energy | 0.512183 |
| Thermal correction to Enthalpy | 0.513127 |
| Thermal correction to Gibbs energy | 0.434478 |
