| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(CC#C)C=CC3C2N13 |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.34735 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228635 |
| InChI | InChI=1/C11H19N/c1-3-5-11-6-4-9-10(11)12(9)8(2)7-11/h8-10H,3-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.195781 |
| Input SMILES | CC1CC2(CC#C)C=CC3C2N13 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H19N/c1-3-5-11-6-4-9-10(11)12(9)8(2)7-11/h8-10H,3-7H2,1-2H3/t8-,9+,10+,11+,12+/m0/s1 |
| Total Energy | -478.186109 |
| Entropy | 1.529431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.185165 |
| Standard InChI Key | InChIKey=MKFUASPBZQCXAR-VSSNEEPJSA-N |
| Final Isomeric SMILES | CCC[C@]12CC[C@@H]3[C@H]1[N@@]3[C@@H](C)C2 |
| SMILES | CCC[C@@]12CC[C@@H]3[C@H]2[N@@]3[C@H](C1)C |
| Gibbs energy | -478.230765 |
| Thermal correction to Energy | 0.238306 |
| Thermal correction to Enthalpy | 0.239251 |
| Thermal correction to Gibbs energy | 0.193651 |
