| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2CC3C2CCCC(C)N13 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.79145 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.306974 |
| InChI | InChI=1/C11H19N/c1-7-4-3-5-9-10-6-11(9)12(7)8(10)2/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.696826 |
| Input SMILES | CC1C2CC3C2CCCC(C)N13 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-7-4-3-5-9-10-6-11(9)12(7)8(10)2/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1 |
| Total Energy | -481.687011 |
| Entropy | 1.512594D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.686067 |
| Standard InChI Key | InChIKey=CFNQLHXBHGQQAM-ZKKRXERASA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H]2[C@@H]3C[C@H]2[N@]1[C@H]3C |
| SMILES | C[C@@H]1CCC[C@@H]2[C@@H]3[N@]1[C@@H](C)[C@H]2C3 |
| Gibbs energy | -481.731165 |
| Thermal correction to Energy | 0.316788 |
| Thermal correction to Enthalpy | 0.317733 |
| Thermal correction to Gibbs energy | 0.272635 |
