| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1c2cc(c(cc2CC[NH2+]1)O)OC |
| Molar mass | 194.1181 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46542 |
| Number of basis functions | 242 |
| Zero Point Vibrational Energy | 0.282657 |
| InChI | InChI=1/C11H16NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,13H,3-4,12H2,1-2H3/t7-/m1/s1 |
| Number of occupied orbitals | 52 |
| Energy at 0K | -629.542692 |
| Input SMILES | COc1cc2[C@@H](C)[NH2+]CCc2cc1O |
| Number of orbitals | 242 |
| Number of virtual orbitals | 190 |
| Standard InChI | InChI=1S/C11H16NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,13H,3-4,12H2,1-2H3/t7-/m1/s1 |
| Total Energy | -629.530407 |
| Entropy | 1.734060D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -629.529463 |
| Standard InChI Key | InChIKey=RQNCWIISARFYPL-SSDOTTSWSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2[C]([CH][C]1O)CC[NH2][C@@H]2C |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1O)CC[NH2][C@@H]2C |
| Gibbs energy | -629.581164 |
| Thermal correction to Energy | 0.294942 |
| Thermal correction to Enthalpy | 0.295886 |
| Thermal correction to Gibbs energy | 0.244185 |
