| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)[C@](C)(CN[NH3+])O |
| Molar mass | 195.14974 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14433 |
| Number of basis functions | 248 |
| Zero Point Vibrational Energy | 0.316573 |
| InChI | InChI=1/C11H19N2O/c1-8-4-5-10(6-9(8)2)11(3,14)7-13-12/h4-6,13-14H,7H2,1-3,12H3/t11-/m0/s1 |
| Number of occupied orbitals | 53 |
| Energy at 0K | -610.789904 |
| Input SMILES | [NH3+]NC[C@@](c1ccc(c(c1)C)C)(O)C |
| Number of orbitals | 248 |
| Number of virtual orbitals | 195 |
| Standard InChI | InChI=1S/C11H19N2O/c1-8-4-5-10(6-9(8)2)11(3,14)7-13-12/h4-6,13-14H,7H2,1-3,12H3/t11-/m0/s1 |
| Total Energy | -610.775385 |
| Entropy | 1.905417D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -610.774441 |
| Standard InChI Key | InChIKey=GTZREEVIAGOBHD-NSHDSACASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)[C@@](C)(O)CN[NH3] |
| SMILES | [NH3]NC[C@@]([C]1[CH][CH][C]([C]([CH]1)C)C)(O)C |
| Gibbs energy | -610.831251 |
| Thermal correction to Energy | 0.331091 |
| Thermal correction to Enthalpy | 0.332035 |
| Thermal correction to Gibbs energy | 0.275225 |
