| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc2c(c1)[C@@H](CC2)[NH3+] |
| Molar mass | 190.15957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64202 |
| Number of basis functions | 250 |
| Zero Point Vibrational Energy | 0.331596 |
| InChI | InChI=1/C13H20N/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12H,5,7H2,1-3,14H3/t12-/m1/s1 |
| Number of occupied orbitals | 52 |
| Energy at 0K | -557.849647 |
| Input SMILES | [NH3+][C@@H]1CCc2c1cc(cc2)C(C)(C)C |
| Number of orbitals | 250 |
| Number of virtual orbitals | 198 |
| Standard InChI | InChI=1S/C13H20N/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12H,5,7H2,1-3,14H3/t12-/m1/s1 |
| Total Energy | -557.836574 |
| Entropy | 1.789267D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -557.835629 |
| Standard InChI Key | InChIKey=LPKNMSMHPWCMPN-GFCCVEGCSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]2CC[C@@H]([NH3])[C]2[CH]1 |
| SMILES | [NH3][C@@H]1CC[C]2[C]1[CH][C]([CH][CH]2)C(C)(C)C |
| Gibbs energy | -557.888976 |
| Thermal correction to Energy | 0.34467 |
| Thermal correction to Enthalpy | 0.345614 |
| Thermal correction to Gibbs energy | 0.292267 |
