| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCC2NC3C=CC(C1)C23 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.09511 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25783 |
| InChI | InChI=1/C11H19N/c1-7-2-4-9-11-8(6-7)3-5-10(11)12-9/h7-12H,2-6H2,1H3/t7-,8+,9-,10+,11+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.394723 |
| Input SMILES | C=C1CCC2NC3C=CC(C1)C23 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-7-2-4-9-11-8(6-7)3-5-10(11)12-9/h7-12H,2-6H2,1H3/t7-,8+,9-,10+,11+/m1/s1 |
| Total Energy | -479.385818 |
| Entropy | 1.482341D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.384874 |
| Standard InChI Key | InChIKey=IQORNRMPIXATFT-XXFSISAASA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2N[C@H]3CC[C@@H](C1)[C@@H]23 |
| SMILES | C[C@@H]1CC[C@@H]2[C@@H]3[C@H](C1)CC[C@@H]3N2 |
| Gibbs energy | -479.42907 |
| Thermal correction to Energy | 0.266736 |
| Thermal correction to Enthalpy | 0.26768 |
| Thermal correction to Gibbs energy | 0.223483 |
