| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCC2N=C3CC=CN3C12 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.46054 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219013 |
| InChI | InChI=1/C10H18N2/c1-7-4-5-8-10(7)12-6-2-3-9(12)11-8/h7-11H,2-6H2,1H3/t7-,8-,9+,10+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.293557 |
| Input SMILES | C=C1CCC2N=C3CC=CN3C12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-4-5-8-10(7)12-6-2-3-9(12)11-8/h7-11H,2-6H2,1H3/t7-,8-,9+,10+/m1/s1 |
| Total Energy | -494.284738 |
| Entropy | 1.492806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.283793 |
| Standard InChI Key | InChIKey=VTNWETRSQLMHEE-IMSYWVGJSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H]2N[C@@H]3CCCN3[C@@H]12 |
| SMILES | C[C@@H]1CC[C@@H]2[C@H]1[N@]1CCC[C@H]1N2 |
| Gibbs energy | -494.328301 |
| Thermal correction to Energy | 0.227832 |
| Thermal correction to Enthalpy | 0.228776 |
| Thermal correction to Gibbs energy | 0.184269 |
