| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(NC(=N)C#C)=CC1C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.58787 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.238901 |
| InChI | InChI=1/C10H22N2/c1-4-10(11)12-9-5-7(2)8(3)6-9/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.398341 |
| Input SMILES | CC1CC(NC(=N)C#C)=CC1C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-10(11)12-9-5-7(2)8(3)6-9/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 |
| Total Energy | -495.386595 |
| Entropy | 1.711454D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.385651 |
| Standard InChI Key | InChIKey=QXSZOAXCIOPLCR-JXUBOQSCSA-N |
| Final Isomeric SMILES | CC[C@@H](N)N[C@H]1C[C@H](C)[C@H](C)C1 |
| SMILES | CC[C@H](N[C@@H]1C[C@H]([C@H](C1)C)C)N |
| Gibbs energy | -495.436678 |
| Thermal correction to Energy | 0.250647 |
| Thermal correction to Enthalpy | 0.251591 |
| Thermal correction to Gibbs energy | 0.200563 |
