| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](C)N(C)c1cc2c(cc1N)OCC(=O)N2 |
| Molar mass | 263.16338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18787 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.368551 |
| InChI | InChI=1/C14H21N3O2/c1-4-5-9(2)17(3)12-7-11-13(6-10(12)15)19-8-14(18)16-11/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18)/t9-/m0/s1/f/h16H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -855.082648 |
| Input SMILES | CN(c1cc2NC(=O)COc2cc1N)[C@H](CCC)C |
| Number of orbitals | 327 |
| Number of virtual orbitals | 256 |
| Standard InChI | InChI=1S/C14H21N3O2/c1-4-5-9(2)17(3)12-7-11-13(6-10(12)15)19-8-14(18)16-11/h6-7,9H,4-5,8,15H2,1-3H3,(H,16,18)/t9-/m0/s1 |
| Total Energy | -855.064659 |
| Entropy | 2.173839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -855.063715 |
| Standard InChI Key | InChIKey=STHJRTLHYPBAQK-VIFPVBQESA-N |
| Final Isomeric SMILES | CCC[C@H](C)N(C)[C]1[CH][C]2NC(=O)CO[C]2[CH][C]1N |
| SMILES | CN([C]1[CH][C]2[C]([CH][C]1N)OCC(=O)N2)[C@H](CCC)C |
| Gibbs energy | -855.128528 |
| Thermal correction to Energy | 0.38654 |
| Thermal correction to Enthalpy | 0.387484 |
| Thermal correction to Gibbs energy | 0.322671 |
