| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(C)C2C3CC2(C)CN13 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.64041 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279709 |
| InChI | InChI=1/C11H19N/c1-7-4-8(2)12-6-11(3)5-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.554039 |
| Input SMILES | CC1C=C(C)C2C3CC2(C)CN13 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-7-4-8(2)12-6-11(3)5-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
| Total Energy | -480.543922 |
| Entropy | 1.533959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.542978 |
| Standard InChI Key | InChIKey=KKRPIHZKGWCHNV-FBDQPXRJSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)[N@@]2C[C@@]3(C)C[C@@H]2[C@@H]13 |
| SMILES | C[C@H]1C[C@H](C)[N@]2[C@H]3[C@@H]1[C@@](C3)(C)C2 |
| Gibbs energy | -480.588713 |
| Thermal correction to Energy | 0.289826 |
| Thermal correction to Enthalpy | 0.29077 |
| Thermal correction to Gibbs energy | 0.245035 |
