| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)C=CC2C3CC1CNC23 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.72286 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.282349 |
| InChI | InChI=1/C11H19N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.546798 |
| Input SMILES | CC1(C)C=CC2C3CC1CNC23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-11(2)4-3-8-9-5-7(11)6-12-10(8)9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1 |
| Total Energy | -480.537331 |
| Entropy | 1.484857D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.536386 |
| Standard InChI Key | InChIKey=WXBLMQGZGARZMW-RGOKHQFPSA-N |
| Final Isomeric SMILES | CC1(C)CC[C@H]2[C@H]3C[C@@H]1CN[C@@H]23 |
| SMILES | CC1(C)CC[C@H]2[C@H]3C[C@@H]1CN[C@@H]23 |
| Gibbs energy | -480.580657 |
| Thermal correction to Energy | 0.291815 |
| Thermal correction to Enthalpy | 0.29276 |
| Thermal correction to Gibbs energy | 0.248489 |
