| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2C(C)C(C#C)C3C1N23 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.92968 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254786 |
| InChI | InChI=1/C11H19N/c1-4-8-7(3)9-5-6(2)10-11(8)12(9)10/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9-,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.35937 |
| Input SMILES | CC1CC2C(C)C(C#C)C3C1N23 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-4-8-7(3)9-5-6(2)10-11(8)12(9)10/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9-,10+,11-,12+/m0/s1 |
| Total Energy | -479.349285 |
| Entropy | 1.545095D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.348341 |
| Standard InChI Key | InChIKey=QRFNUNYRWKBVET-YHLFSKEZSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](C)[C@@H]2C[C@H](C)[C@@H]3[C@H]1[N@]23 |
| SMILES | CC[C@@H]1[C@H](C)[C@H]2[N@]3[C@@H]1[C@H]3[C@H](C2)C |
| Gibbs energy | -479.394408 |
| Thermal correction to Energy | 0.264871 |
| Thermal correction to Enthalpy | 0.265815 |
| Thermal correction to Gibbs energy | 0.219748 |
