| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2=C1N1C=CCC1=N2 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92746 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192866 |
| 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+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.151157 |
| Input SMILES | CC1=CCC2=C1N1C=CCC1=N2 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| 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+/m0/s1 |
| Total Energy | -493.142268 |
| Entropy | 1.475432D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.141323 |
| Standard InChI Key | InChIKey=VTNWETRSQLMHEE-AXTSPUMRSA-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 | -493.185313 |
| Thermal correction to Energy | 0.201755 |
| Thermal correction to Enthalpy | 0.202699 |
| Thermal correction to Gibbs energy | 0.15871 |
