| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(=C)C2C3CC1CNC23 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.59334 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.282526 |
| InChI | InChI=1/C11H19N/c1-6-3-7(2)10-9-4-8(6)5-12-11(9)10/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9+,10-,11+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.547467 |
| Input SMILES | CC1CC(=C)C2C3CC1CNC23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-6-3-7(2)10-9-4-8(6)5-12-11(9)10/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9+,10-,11+/m0/s1 |
| Total Energy | -480.537937 |
| Entropy | 1.505450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.536993 |
| Standard InChI Key | InChIKey=RYVHCJVIDCCIDW-ZESFFYIMSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H](C)[C@H]2[C@H]3C[C@@H]1CN[C@@H]23 |
| SMILES | C[C@H]1C[C@@H](C)[C@H]2[C@H]3C[C@@H]1CN[C@@H]23 |
| Gibbs energy | -480.581878 |
| Thermal correction to Energy | 0.292056 |
| Thermal correction to Enthalpy | 0.293 |
| Thermal correction to Gibbs energy | 0.248115 |
