| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CC2=NC3(CC3)CCN12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9438 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242593 |
| InChI | InChI=1/C10H18N2/c1-8-2-3-9-11-10(4-5-10)6-7-12(8)9/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.440413 |
| Input SMILES | CC1C=CC2=NC3(CC3)CCN12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-8-2-3-9-11-10(4-5-10)6-7-12(8)9/h8-9,11H,2-7H2,1H3/t8-,9+/m0/s1 |
| Total Energy | -495.430586 |
| Entropy | 1.554956D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.429642 |
| Standard InChI Key | InChIKey=FLJWERNFCGBAEY-DTWKUNHWSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@H]2NC3(CCN12)CC3 |
| SMILES | C[C@H]1CC[C@H]2[N@]1CCC1(N2)CC1 |
| Gibbs energy | -495.476003 |
| Thermal correction to Energy | 0.252419 |
| Thermal correction to Enthalpy | 0.253364 |
| Thermal correction to Gibbs energy | 0.207003 |
