| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CCC(CC1)C#C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.08314 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240001 |
| InChI | InChI=1/C10H22N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.362198 |
| Input SMILES | CCC1=NN=CCC(CC1)C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-3-9-5-6-10(4-2)12-11-8-7-9/h9-12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Total Energy | -495.351152 |
| Entropy | 1.654637D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.350208 |
| Standard InChI Key | InChIKey=VCEOUGVQXQKKBJ-NXEZZACHSA-N |
| Final Isomeric SMILES | CC[C@H]1CCNN[C@H](CC)CC1 |
| SMILES | CC[C@H]1CCNN[C@@H](CC1)CC |
| Gibbs energy | -495.399541 |
| Thermal correction to Energy | 0.251047 |
| Thermal correction to Enthalpy | 0.251991 |
| Thermal correction to Gibbs energy | 0.202658 |
