| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NCCC(C)C)N(C)c1ccc(cc1)N |
| Molar mass | 263.19976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39767 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.416365 |
| InChI | InChI=1/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1/f/h17H |
| Number of occupied orbitals | 72 |
| Energy at 0K | -820.381364 |
| Input SMILES | C[C@H](N(c1ccc(cc1)N)C)C(=O)NCCC(C)C |
| Number of orbitals | 335 |
| Number of virtual orbitals | 263 |
| Standard InChI | InChI=1S/C15H25N3O/c1-11(2)9-10-17-15(19)12(3)18(4)14-7-5-13(16)6-8-14/h5-8,11-12H,9-10,16H2,1-4H3,(H,17,19)/t12-/m0/s1 |
| Total Energy | -820.361399 |
| Entropy | 2.415965D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -820.360454 |
| Standard InChI Key | InChIKey=KIGIKSBTSLLBJF-LBPRGKRZSA-N |
| Final Isomeric SMILES | CC(C)CCNC(=O)[C@H](C)N(C)[C]1[CH][CH][C](N)[CH][CH]1 |
| SMILES | C[C@H](N([C]1[CH][CH][C]([CH][CH]1)N)C)C(=O)NCCC(C)C |
| Gibbs energy | -820.432486 |
| Thermal correction to Energy | 0.43633 |
| Thermal correction to Enthalpy | 0.437274 |
| Thermal correction to Gibbs energy | 0.365242 |
