| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CN(C=N)C=C(C)C1C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.43333 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265962 |
| InChI | InChI=1/C10H22N2/c1-8-4-5-12(7-11)6-9(2)10(8)3/h8-10H,4-7,11H2,1-3H3/t8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.572645 |
| Input SMILES | CC1C=CN(C=N)C=C(C)C1C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-5-12(7-11)6-9(2)10(8)3/h8-10H,4-7,11H2,1-3H3/t8-,9-,10-/m0/s1 |
| Total Energy | -496.561118 |
| Entropy | 1.672011D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.560174 |
| Standard InChI Key | InChIKey=SQWDZPFYLKDOBU-GUBZILKMSA-N |
| Final Isomeric SMILES | C[C@H]1CCN(CN)C[C@H](C)[C@H]1C |
| SMILES | NCN1CC[C@@H]([C@@H]([C@H](C1)C)C)C |
| Gibbs energy | -496.610025 |
| Thermal correction to Energy | 0.27749 |
| Thermal correction to Enthalpy | 0.278434 |
| Thermal correction to Gibbs energy | 0.228583 |
