| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2NC3C=CC=CC123 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56311 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.257151 |
| InChI | InChI=1/C11H19N/c1-8-5-6-10-11(8)7-3-2-4-9(11)12-10/h8-10,12H,2-7H2,1H3/t8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.404028 |
| Input SMILES | CC1CCC2NC3C=CC=CC123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-8-5-6-10-11(8)7-3-2-4-9(11)12-10/h8-10,12H,2-7H2,1H3/t8-,9+,10+,11+/m0/s1 |
| Total Energy | -479.394821 |
| Entropy | 1.488848D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.393877 |
| Standard InChI Key | InChIKey=BXWHDQQXFLRKKT-LNFKQOIKSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@@H]3CCCC[C@]123 |
| SMILES | C[C@H]1CC[C@@H]2[C@@]31CCCC[C@H]3N2 |
| Gibbs energy | -479.438267 |
| Thermal correction to Energy | 0.266358 |
| Thermal correction to Enthalpy | 0.267302 |
| Thermal correction to Gibbs energy | 0.222912 |
