| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2(C)CC(NC12)C=C |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.16532 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.30347 |
| InChI | InChI=1/C11H21N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.73135 |
| Input SMILES | CC1CCC2(C)CC(NC12)C=C |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1 |
| Total Energy | -481.719882 |
| Entropy | 1.670636D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.718938 |
| Standard InChI Key | InChIKey=LDLXFTFFSLPCMY-NAKRPEOUSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@]2(C)CC[C@H](C)[C@@H]2N1 |
| SMILES | CC[C@@H]1N[C@@H]2[C@@](C1)(C)CC[C@@H]2C |
| Gibbs energy | -481.768748 |
| Thermal correction to Energy | 0.314938 |
| Thermal correction to Enthalpy | 0.315882 |
| Thermal correction to Gibbs energy | 0.266072 |
