| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C)CC2CC=C1 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.84421 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266938 |
| InChI | InChI=1/C10H20N2/c1-8-4-3-5-10-6-9(2)11-12(10)7-8/h8-11H,3-7H2,1-2H3/t8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.566975 |
| Input SMILES | CC1CN2N=C(C)CC2CC=C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-4-3-5-10-6-9(2)11-12(10)7-8/h8-11H,3-7H2,1-2H3/t8-,9-,10-/m1/s1 |
| Total Energy | -496.556357 |
| Entropy | 1.588395D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.555413 |
| Standard InChI Key | InChIKey=PQEGRQBZKFDVRK-OPRDCNLKSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@@H]2C[C@@H](C)NN2C1 |
| SMILES | C[C@@H]1CCC[C@H]2[N@@](C1)N[C@@H](C2)C |
| Gibbs energy | -496.602771 |
| Thermal correction to Energy | 0.277555 |
| Thermal correction to Enthalpy | 0.278499 |
| Thermal correction to Gibbs energy | 0.231141 |
