| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C#C)C2C3C2N2CC3C12 |
| Molar mass | 157.08915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.07332 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.205774 |
| InChI | InChI=1/C11H17N/c1-3-6-5(2)10-7-4-12(10)11-8(6)9(7)11/h5-11H,3-4H2,1-2H3/t5-,6-,7-,8-,9+,10+,11-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -477.014655 |
| Input SMILES | CC1=C(C#C)C2C3C2N2CC3C12 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C11H17N/c1-3-6-5(2)10-7-4-12(10)11-8(6)9(7)11/h5-11H,3-4H2,1-2H3/t5-,6-,7-,8-,9+,10+,11-/m0/s1 |
| Total Energy | -477.006127 |
| Entropy | 1.448398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -477.005183 |
| Standard InChI Key | InChIKey=OITRCIXDJQFCDZ-RUMCDFJPSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@H](C)[C@@H]2[C@H]3C[N@@]2[C@H]4[C@@H]1[C@@H]34 |
| SMILES | CC[C@@H]1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]([C@H]1C)[N@@]3C2 |
| Gibbs energy | -477.048367 |
| Thermal correction to Energy | 0.214302 |
| Thermal correction to Enthalpy | 0.215246 |
| Thermal correction to Gibbs energy | 0.172062 |
