| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C)C=C2C2CC12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.57864 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242996 |
| InChI | InChI=1/C10H18N2/c1-6-5-12-10(3-7(2)11-12)9-4-8(6)9/h6-11H,3-5H2,1-2H3/t6-,7+,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.448778 |
| Input SMILES | CC1CN2N=C(C)C=C2C2CC12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-5-12-10(3-7(2)11-12)9-4-8(6)9/h6-11H,3-5H2,1-2H3/t6-,7+,8-,9-,10+/m0/s1 |
| Total Energy | -495.438796 |
| Entropy | 1.554285D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.437852 |
| Standard InChI Key | InChIKey=SDKRWUZTFOGTEJ-CVPUBMOQSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H]2[C@H]3C[C@H]3[C@@H](C)CN2N1 |
| SMILES | C[C@@H]1C[C@H]2[N@](N1)C[C@@H]([C@H]1[C@@H]2C1)C |
| Gibbs energy | -495.484193 |
| Thermal correction to Energy | 0.252977 |
| Thermal correction to Enthalpy | 0.253921 |
| Thermal correction to Gibbs energy | 0.20758 |
