| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C2NN=CC2=CCC11CC1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74896 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218274 |
| InChI | InChI=1/C10H18N2/c1-7-9-8(6-11-12-9)2-3-10(7)4-5-10/h7-9,11-12H,2-6H2,1H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.227474 |
| Input SMILES | C=C1C2NN=CC2=CCC11CC1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-9-8(6-11-12-9)2-3-10(7)4-5-10/h7-9,11-12H,2-6H2,1H3/t7-,8+,9+/m0/s1 |
| Total Energy | -494.218483 |
| Entropy | 1.496898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.217538 |
| Standard InChI Key | InChIKey=LZCMAKLFDLUQPG-DJLDLDEBSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@H]2CCC13CC3 |
| SMILES | C[C@H]1[C@H]2NNC[C@H]2CCC21CC2 |
| Gibbs energy | -494.262168 |
| Thermal correction to Energy | 0.227266 |
| Thermal correction to Enthalpy | 0.22821 |
| Thermal correction to Gibbs energy | 0.18358 |
