| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C=C(CC2=NN1)C1CC1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71386 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216965 |
| InChI | InChI=1/C10H18N2/c1-6-9-4-8(7-2-3-7)5-10(9)12-11-6/h6-12H,2-5H2,1H3/t6-,8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.269184 |
| Input SMILES | CC1=C2C=C(CC2=NN1)C1CC1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-9-4-8(7-2-3-7)5-10(9)12-11-6/h6-12H,2-5H2,1H3/t6-,8-,9-,10-/m0/s1 |
| Total Energy | -494.25903 |
| Entropy | 1.599497D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.258086 |
| Standard InChI Key | InChIKey=SYHXTCRIKPDKBV-LKEDHPFLSA-N |
| Final Isomeric SMILES | C[C@@H]1NN[C@H]2C[C@H](C[C@@H]12)C3CC3 |
| SMILES | C[C@@H]1NN[C@@H]2[C@H]1C[C@@H](C2)C1CC1 |
| Gibbs energy | -494.305775 |
| Thermal correction to Energy | 0.227118 |
| Thermal correction to Enthalpy | 0.228062 |
| Thermal correction to Gibbs energy | 0.180373 |
