| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](c1nnnn1CCOC)N2CCc3c2cccc3 |
| Molar mass | 301.19026 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42842 |
| Number of basis functions | 376 |
| Zero Point Vibrational Energy | 0.413614 |
| InChI | InChI=1/C16H23N5O/c1-12(2)15(16-17-18-19-21(16)10-11-22-3)20-9-8-13-6-4-5-7-14(13)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -965.901486 |
| Input SMILES | COCCn1nnnc1[C@@H](N1CCc2c1cccc2)C(C)C |
| Number of orbitals | 376 |
| Number of virtual orbitals | 295 |
| Standard InChI | InChI=1S/C16H23N5O/c1-12(2)15(16-17-18-19-21(16)10-11-22-3)20-9-8-13-6-4-5-7-14(13)20/h4-7,12,15H,8-11H2,1-3H3/t15-/m0/s1 |
| Total Energy | -965.881417 |
| Entropy | 2.423780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -965.880473 |
| Standard InChI Key | InChIKey=YSFDDRFZXDSJBT-HNNXBMFYSA-N |
| Final Isomeric SMILES | COCCN1[N][N][N][C]1[C@H](C(C)C)N2CC[C]3[CH][CH][CH][CH][C]23 |
| SMILES | COCC[N]1[N][N][N][C]1[C@@H](N1CC[C]2[C]1[CH][CH][CH][CH]2)C(C)C |
| Gibbs energy | -965.952738 |
| Thermal correction to Energy | 0.433682 |
| Thermal correction to Enthalpy | 0.434627 |
| Thermal correction to Gibbs energy | 0.362362 |
