| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C=C)C2C3CC2CN1C3 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.9362 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.282546 |
| InChI | InChI=1/C11H19N/c1-3-10-7(2)12-5-8-4-9(6-12)11(8)10/h7-11H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.54222 |
| Input SMILES | CC1C(C=C)C2C3CC2CN1C3 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-3-10-7(2)12-5-8-4-9(6-12)11(8)10/h7-11H,3-6H2,1-2H3/t7-,8-,9+,10+,11+/m0/s1 |
| Total Energy | -480.532859 |
| Entropy | 1.506188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.531915 |
| Standard InChI Key | InChIKey=DKWHAMMRBDIAHN-FBDQPXRJSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](C)N2C[C@H]3C[C@@H](C2)C13 |
| SMILES | CC[C@H]1[C@@H]2[C@H]3C[C@@H]2C[N@@]([C@H]1C)C3 |
| Gibbs energy | -480.576822 |
| Thermal correction to Energy | 0.291906 |
| Thermal correction to Enthalpy | 0.292851 |
| Thermal correction to Gibbs energy | 0.247943 |
