| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC=C2C=CC(NC12)C=C |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49916 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229109 |
| InChI | InChI=1/C11H21N/c1-3-10-7-6-9-5-4-8(2)11(9)12-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.256881 |
| Input SMILES | CC1=CC=C2C=CC(NC12)C=C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H21N/c1-3-10-7-6-9-5-4-8(2)11(9)12-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Total Energy | -478.246688 |
| Entropy | 1.582391D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.245744 |
| Standard InChI Key | InChIKey=UTELTFPRSYTHGJ-ZRUFSTJUSA-N |
| Final Isomeric SMILES | CC[C@H]1CC[C@H]2CC[C@H](C)[C@H]2N1 |
| SMILES | CC[C@H]1CC[C@@H]2[C@H](N1)[C@@H](C)CC2 |
| Gibbs energy | -478.292923 |
| Thermal correction to Energy | 0.239302 |
| Thermal correction to Enthalpy | 0.240246 |
| Thermal correction to Gibbs energy | 0.193067 |
