| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C)C2(C)CCN3CC2C13 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.54028 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279824 |
| InChI | InChI=1/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(11)10(7)12/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.547911 |
| Input SMILES | CC1=C(C)C2(C)CCN3CC2C13 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(11)10(7)12/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11-/m0/s1 |
| Total Energy | -480.537712 |
| Entropy | 1.538018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.536768 |
| Standard InChI Key | InChIKey=SGHRKTWQOKWLRW-DAWVFNFOSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H](C)[C@]2(C)CC[N@]3C[C@@H]2[C@@H]13 |
| SMILES | C[C@@H]1[C@H]2[N@]3CC[C@@]([C@H]1C)([C@@H]2C3)C |
| Gibbs energy | -480.582624 |
| Thermal correction to Energy | 0.290022 |
| Thermal correction to Enthalpy | 0.290966 |
| Thermal correction to Gibbs energy | 0.24511 |
