| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCCC2C3CC2C1(C)N3 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.11443 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.282273 |
| InChI | InChI=1/C11H19N/c1-7-4-3-5-8-9-6-10(8)12-11(7,9)2/h7-10,12H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.531082 |
| Input SMILES | CC1=CCCC2C3CC2C1(C)N3 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-7-4-3-5-8-9-6-10(8)12-11(7,9)2/h7-10,12H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m0/s1 |
| Total Energy | -480.52169 |
| Entropy | 1.485896D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.520746 |
| Standard InChI Key | InChIKey=AFEWUCSQLHOUMV-GEVSDDDWSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@H]2[C@@H]3C[C@H]2[C@@]1(C)N3 |
| SMILES | C[C@H]1CCC[C@@H]2[C@@H]3[C@@]1(C)N[C@H]2C3 |
| Gibbs energy | -480.565048 |
| Thermal correction to Energy | 0.291665 |
| Thermal correction to Enthalpy | 0.292609 |
| Thermal correction to Gibbs energy | 0.248308 |
