| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C#C)C2C3CC2C1(C)N3 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.21213 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254591 |
| InChI | InChI=1/C11H19N/c1-4-7-6(2)11(3)8-5-9(12-11)10(7)8/h6-10,12H,4-5H2,1-3H3/t6-,7+,8+,9-,10+,11-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.35925 |
| Input SMILES | CC1C(C#C)C2C3CC2C1(C)N3 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-4-7-6(2)11(3)8-5-9(12-11)10(7)8/h6-10,12H,4-5H2,1-3H3/t6-,7+,8+,9-,10+,11-/m0/s1 |
| Total Energy | -479.349538 |
| Entropy | 1.513064D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.348594 |
| Standard InChI Key | InChIKey=DLKLVLPKAZRYEA-XVWDQHCBSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](C)[C@]2(C)N[C@H]3C[C@@H]2[C@@H]13 |
| SMILES | CC[C@H]1[C@H]2[C@@H]3C[C@H]2[C@]([C@H]1C)(N3)C |
| Gibbs energy | -479.393706 |
| Thermal correction to Energy | 0.264303 |
| Thermal correction to Enthalpy | 0.265247 |
| Thermal correction to Gibbs energy | 0.220135 |
