| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2=C(C)C(NC12)C=C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.27497 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.278163 |
| InChI | InChI=1/C11H21N/c1-4-10-8(3)9-6-5-7(2)11(9)12-10/h7-12H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.571097 |
| Input SMILES | CC1CCC2=C(C)C(NC12)C=C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-4-10-8(3)9-6-5-7(2)11(9)12-10/h7-12H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m0/s1 |
| Total Energy | -480.559646 |
| Entropy | 1.666208D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.558702 |
| Standard InChI Key | InChIKey=AXOBVLDOGNTMIH-SSRBZLIGSA-N |
| Final Isomeric SMILES | CC[C@@H]1N[C@H]2[C@@H](C)CC[C@H]2[C@H]1C |
| SMILES | CC[C@@H]1N[C@@H]2[C@H]([C@H]1C)CC[C@@H]2C |
| Gibbs energy | -480.60838 |
| Thermal correction to Energy | 0.289615 |
| Thermal correction to Enthalpy | 0.290559 |
| Thermal correction to Gibbs energy | 0.24088 |
