| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CC2(C)CCN3CCC123 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.13103 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279949 |
| InChI | InChI=1/C11H19N/c1-9-3-4-10(2)5-7-12-8-6-11(9,10)12/h9H,3-8H2,1-2H3/t9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.556605 |
| Input SMILES | CC1C=CC2(C)CCN3CCC123 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-9-3-4-10(2)5-7-12-8-6-11(9,10)12/h9H,3-8H2,1-2H3/t9-,10-,11-/m0/s1 |
| Total Energy | -480.546533 |
| Entropy | 1.544189D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.545589 |
| Standard InChI Key | InChIKey=YYKKUWBOTXYEKA-DCAQKATOSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@]2(C)CCN3CC[C@]123 |
| SMILES | C[C@H]1CC[C@@]2([C@@]31CC[N@]3CC2)C |
| Gibbs energy | -480.591629 |
| Thermal correction to Energy | 0.29002 |
| Thermal correction to Enthalpy | 0.290964 |
| Thermal correction to Gibbs energy | 0.244924 |
