| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC1CC1)Nc2ccc(cc2)NC(=O)C |
| Molar mass | 261.14773 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23821 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.341982 |
| InChI | InChI=1/C14H19N3O2/c1-9(14(19)17-13-7-8-13)15-11-3-5-12(6-4-11)16-10(2)18/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t9-/m0/s1/f/h16-17H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -853.948551 |
| Input SMILES | CC(=O)Nc1ccc(cc1)N[C@H](C(=O)NC1CC1)C |
| Number of orbitals | 323 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C14H19N3O2/c1-9(14(19)17-13-7-8-13)15-11-3-5-12(6-4-11)16-10(2)18/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,18)(H,17,19)/t9-/m0/s1 |
| Total Energy | -853.929921 |
| Entropy | 2.385544D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -853.928977 |
| Standard InChI Key | InChIKey=MLLUYAIPMJECJY-VIFPVBQESA-N |
| Final Isomeric SMILES | C[C@H](N[C]1[CH][CH][C]([CH][CH]1)NC(C)=O)C(=O)NC2CC2 |
| SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)N[C@H](C(=O)NC1CC1)C |
| Gibbs energy | -854.000102 |
| Thermal correction to Energy | 0.360611 |
| Thermal correction to Enthalpy | 0.361556 |
| Thermal correction to Gibbs energy | 0.29043 |
