| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCCC2C3CC3C(N)C12 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.9003 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.307407 |
| InChI | InChI=1/C11H19N/c1-6-3-2-4-7-8-5-9(8)11(12)10(6)7/h6-11H,2-5,12H2,1H3/t6-,7+,8+,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.711893 |
| Input SMILES | CC1CCCC2C3CC3C(N)C12 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-6-3-2-4-7-8-5-9(8)11(12)10(6)7/h6-11H,2-5,12H2,1H3/t6-,7+,8+,9+,10-,11+/m0/s1 |
| Total Energy | -481.701725 |
| Entropy | 1.546772D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.70078 |
| Standard InChI Key | InChIKey=YLTSLKAYGKXPTM-ZESFFYIMSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H]2[C@H]3C[C@H]3[C@@H](N)[C@@H]12 |
| SMILES | C[C@H]1CCC[C@H]2[C@H]1[C@H](N)[C@H]1[C@@H]2C1 |
| Gibbs energy | -481.746897 |
| Thermal correction to Energy | 0.317576 |
| Thermal correction to Enthalpy | 0.31852 |
| Thermal correction to Gibbs energy | 0.272404 |
