| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCC2C(CCN)C12)C=C |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.71335 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303283 |
| InChI | InChI=1/C11H21N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.689332 |
| Input SMILES | CC1(CCC2C(CCN)C12)C=C |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 |
| Total Energy | -481.677294 |
| Entropy | 1.713366D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.67635 |
| Standard InChI Key | InChIKey=RYBBYBPDUNRSQQ-ZRUFSTJUSA-N |
| Final Isomeric SMILES | CC[C@]1(C)CC[C@H]2[C@@H](CCN)[C@@H]12 |
| SMILES | NCC[C@@H]1[C@H]2[C@@H]1[C@](CC2)(C)CC |
| Gibbs energy | -481.727434 |
| Thermal correction to Energy | 0.315321 |
| Thermal correction to Enthalpy | 0.316266 |
| Thermal correction to Gibbs energy | 0.265182 |
