| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C)N=CC=CC=CC1=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21998 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240398 |
| InChI | InChI=1/C10H22N2/c1-9-7-5-4-6-8-11-12(3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.353233 |
| Input SMILES | CC1N(C)N=CC=CC=CC1=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-9-7-5-4-6-8-11-12(3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 |
| Total Energy | -495.342454 |
| Entropy | 1.607547D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.34151 |
| Standard InChI Key | InChIKey=OTZMUSCBJJMQSV-NXEZZACHSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCCCNN(C)[C@@H]1C |
| SMILES | C[C@@H]1[C@H](C)CCCCCNN1C |
| Gibbs energy | -495.389439 |
| Thermal correction to Energy | 0.251177 |
| Thermal correction to Enthalpy | 0.252121 |
| Thermal correction to Gibbs energy | 0.204192 |
