| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(=C)C2C3CC3CNC12 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.18981 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.281225 |
| InChI | InChI=1/C11H19N/c1-6-3-7(2)11-10(6)9-4-8(9)5-12-11/h6-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.549888 |
| Input SMILES | CC1CC(=C)C2C3CC3CNC12 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-6-3-7(2)11-10(6)9-4-8(9)5-12-11/h6-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-/m0/s1 |
| Total Energy | -480.539863 |
| Entropy | 1.560389D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.538918 |
| Standard InChI Key | InChIKey=LMHBCCCEVRYLNH-OKDNFBLISA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)[C@@H]2[C@H]3C[C@H]3CN[C@@H]12 |
| SMILES | C[C@H]1C[C@@H]([C@H]2[C@H]1NC[C@H]1[C@@H]2C1)C |
| Gibbs energy | -480.585441 |
| Thermal correction to Energy | 0.291251 |
| Thermal correction to Enthalpy | 0.292195 |
| Thermal correction to Gibbs energy | 0.245673 |
