| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C#C)C2C3CC2C1C3N |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96557 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229977 |
| InChI | InChI=1/C11H19N/c1-3-6-5(2)9-7-4-8(10(6)7)11(9)12/h5-11H,3-4,12H2,1-2H3/t5-,6+,7-,8-,9-,10+,11-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.200508 |
| Input SMILES | CC1=C(C#C)C2C3CC2C1C3N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H19N/c1-3-6-5(2)9-7-4-8(10(6)7)11(9)12/h5-11H,3-4,12H2,1-2H3/t5-,6+,7-,8-,9-,10+,11-/m0/s1 |
| Total Energy | -478.190786 |
| Entropy | 1.524166D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.189841 |
| Standard InChI Key | InChIKey=LUVCMMAETLXQJT-FXEWWJQHSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](C)[C@@H]2[C@@H](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@H]([C@H]1C)[C@H]3N |
| Gibbs energy | -478.235284 |
| Thermal correction to Energy | 0.239699 |
| Thermal correction to Enthalpy | 0.240643 |
| Thermal correction to Gibbs energy | 0.195201 |
