| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(CC=CCCC2N)N1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.16042 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.292753 |
| InChI | InChI=1/C10H20N2/c1-8-7-10(12-8)6-4-2-3-5-9(10)11/h8-9,12H,2-7,11H2,1H3/t8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.699526 |
| Input SMILES | CC1CC2(CC=CCCC2N)N1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-7-10(12-8)6-4-2-3-5-9(10)11/h8-9,12H,2-7,11H2,1H3/t8-,9+,10-/m0/s1 |
| Total Energy | -497.688416 |
| Entropy | 1.628476D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.687472 |
| Standard InChI Key | InChIKey=JWTPGMKIUSKEKA-AEJSXWLSSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@]2(CCCCC[C@H]2N)N1 |
| SMILES | C[C@H]1C[C@@]2(N1)CCCCC[C@H]2N |
| Gibbs energy | -497.736025 |
| Thermal correction to Energy | 0.303864 |
| Thermal correction to Enthalpy | 0.304808 |
| Thermal correction to Gibbs energy | 0.256255 |
