| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)N(CC2=C1C=CC2)C=N |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92774 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240603 |
| InChI | InChI=1/C10H20N2/c1-10(2)9-5-3-4-8(9)6-12(10)7-11/h8-9H,3-7,11H2,1-2H3/t8-,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.438662 |
| Input SMILES | CC1(C)N(CC2=C1C=CC2)C=N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-10(2)9-5-3-4-8(9)6-12(10)7-11/h8-9H,3-7,11H2,1-2H3/t8-,9-/m0/s1 |
| Total Energy | -495.427937 |
| Entropy | 1.601476D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.426993 |
| Standard InChI Key | InChIKey=XZRVYJYWBTZBRJ-IUCAKERBSA-N |
| Final Isomeric SMILES | CC1(C)[C@H]2CCC[C@H]2CN1CN |
| SMILES | NCN1C[C@H]2[C@@H](C1(C)C)CCC2 |
| Gibbs energy | -495.474741 |
| Thermal correction to Energy | 0.251328 |
| Thermal correction to Enthalpy | 0.252272 |
| Thermal correction to Gibbs energy | 0.204524 |
