| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(=C)NC(=N)CC=CC1=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.11524 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240265 |
| InChI | InChI=1/C10H22N2/c1-7-5-4-6-10(11)12-9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.399696 |
| Input SMILES | CC1C(=C)NC(=N)CC=CC1=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-5-4-6-10(11)12-9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
| Total Energy | -495.388759 |
| Entropy | 1.624484D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.387815 |
| Standard InChI Key | InChIKey=AILYBIPILQYBQK-ZYUZMQFOSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H](N)N[C@H](C)[C@@H]1C |
| SMILES | N[C@H]1CCC[C@H]([C@H]([C@H](N1)C)C)C |
| Gibbs energy | -495.436249 |
| Thermal correction to Energy | 0.251202 |
| Thermal correction to Enthalpy | 0.252146 |
| Thermal correction to Gibbs energy | 0.203712 |
