| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2CCC(NC12)C#C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.72071 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280757 |
| InChI | InChI=1/C11H21N/c1-3-10-7-6-9-5-4-8(2)11(9)12-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.547373 |
| Input SMILES | CC1CCC2CCC(NC12)C#C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-3-10-7-6-9-5-4-8(2)11(9)12-10/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m0/s1 |
| Total Energy | -480.536852 |
| Entropy | 1.596780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.535908 |
| Standard InChI Key | InChIKey=UTELTFPRSYTHGJ-VLEAKVRGSA-N |
| Final Isomeric SMILES | CC[C@H]1CC[C@H]2CC[C@H](C)[C@@H]2N1 |
| SMILES | CC[C@H]1CC[C@@H]2[C@@H](N1)[C@@H](C)CC2 |
| Gibbs energy | -480.583516 |
| Thermal correction to Energy | 0.291278 |
| Thermal correction to Enthalpy | 0.292222 |
| Thermal correction to Gibbs energy | 0.244614 |
