| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2CC(C)(C=C)C3C2N13 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.48804 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279387 |
| InChI | InChI=1/C11H19N/c1-4-11(3)6-8-5-7(2)12-9(8)10(11)12/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.533104 |
| Input SMILES | CC1CC2CC(C)(C=C)C3C2N13 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-4-11(3)6-8-5-7(2)12-9(8)10(11)12/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12-/m0/s1 |
| Total Energy | -480.522817 |
| Entropy | 1.560255D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.521873 |
| Standard InChI Key | InChIKey=OKRBXHDKAYHTSC-KUYXLPFXSA-N |
| Final Isomeric SMILES | CC[C@]1(C)C[C@@H]2C[C@H](C)[N@]3[C@@H]2[C@@H]13 |
| SMILES | CC[C@]1(C)C[C@H]2[C@H]3[C@@H]1[N@]3[C@H](C2)C |
| Gibbs energy | -480.568392 |
| Thermal correction to Energy | 0.289674 |
| Thermal correction to Enthalpy | 0.290618 |
| Thermal correction to Gibbs energy | 0.244099 |
