| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(C)C2C3C4CN4CC123 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.79252 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254681 |
| InChI | InChI=1/C11H17N/c1-6-3-7(2)11-5-12-4-8(12)10(11)9(6)11/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,11+,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.388169 |
| Input SMILES | CC1C=C(C)C2C3C4CN4CC123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-6-3-7(2)11-5-12-4-8(12)10(11)9(6)11/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+,11+,12+/m1/s1 |
| Total Energy | -479.378406 |
| Entropy | 1.525608D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.377462 |
| Standard InChI Key | InChIKey=SUTKTTBSKZPOEN-CEDBYBORSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)[C@]23CN4C[C@@H]4[C@H]2[C@H]13 |
| SMILES | C[C@@H]1C[C@@H]([C@@]23[C@@H]1[C@@H]2[C@H]1C[N@]1C3)C |
| Gibbs energy | -479.422948 |
| Thermal correction to Energy | 0.264444 |
| Thermal correction to Enthalpy | 0.265388 |
| Thermal correction to Gibbs energy | 0.219903 |
