| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c2c(cc(c1N)N3CCC[C@H](C3)CO)NC(=O)C2 |
| Molar mass | 261.14773 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90297 |
| Number of basis functions | 323 |
| Zero Point Vibrational Energy | 0.347471 |
| InChI | InChI=1/C14H19N3O2/c15-11-4-10-5-14(19)16-12(10)6-13(11)17-3-1-2-9(7-17)8-18/h4,6,9,18H,1-3,5,7-8,15H2,(H,16,19)/t9-/m1/s1/f/h16H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -853.950519 |
| Input SMILES | OC[C@@H]1CCCN(C1)c1cc2NC(=O)Cc2cc1N |
| Number of orbitals | 323 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C14H19N3O2/c15-11-4-10-5-14(19)16-12(10)6-13(11)17-3-1-2-9(7-17)8-18/h4,6,9,18H,1-3,5,7-8,15H2,(H,16,19)/t9-/m1/s1 |
| Total Energy | -853.934275 |
| Entropy | 2.060339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -853.933331 |
| Standard InChI Key | InChIKey=UDZLZJJCSUZMCN-SECBINFHSA-N |
| Final Isomeric SMILES | N[C]1[CH][C]2CC(=O)N[C]2[CH][C]1N3CCC[C@@H](CO)C3 |
| SMILES | OC[C@@H]1CCC[N@@](C1)[C]1[CH][C]2[C]([CH][C]1N)CC(=O)N2 |
| Gibbs energy | -853.99476 |
| Thermal correction to Energy | 0.363715 |
| Thermal correction to Enthalpy | 0.364659 |
| Thermal correction to Gibbs energy | 0.30323 |
