| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(C)CCC=CC3C1N23 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.70518 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.28069 |
| InChI | InChI=1/C11H19N/c1-8-7-11(2)6-4-3-5-9-10(8)12(9)11/h8-10H,3-7H2,1-2H3/t8-,9-,10+,11+,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.551929 |
| Input SMILES | CC1CC2(C)CCC=CC3C1N23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-8-7-11(2)6-4-3-5-9-10(8)12(9)11/h8-10H,3-7H2,1-2H3/t8-,9-,10+,11+,12-/m0/s1 |
| Total Energy | -480.542105 |
| Entropy | 1.512091D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.541161 |
| Standard InChI Key | InChIKey=XZVKGVHDDSOEAH-HGCLJGPKSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@]2(C)CCCC[C@H]3[C@@H]1[N@@]23 |
| SMILES | C[C@H]1C[C@@]2([N@@]3[C@H]1[C@@H]3CCCC2)C |
| Gibbs energy | -480.586244 |
| Thermal correction to Energy | 0.290514 |
| Thermal correction to Enthalpy | 0.291459 |
| Thermal correction to Gibbs energy | 0.246375 |
