| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCNC(=N)C(C#C)C1=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.20314 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240966 |
| InChI | InChI=1/C10H22N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.375342 |
| Input SMILES | CC1CCNC(=N)C(C#C)C1=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10+/m0/s1 |
| Total Energy | -495.364139 |
| Entropy | 1.663693D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.363195 |
| Standard InChI Key | InChIKey=OPMJIOCONNLZRO-QCLAVDOMSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](N)NCC[C@H](C)[C@H]1C |
| SMILES | CC[C@@H]1[C@H](N)NCC[C@@H]([C@H]1C)C |
| Gibbs energy | -495.412798 |
| Thermal correction to Energy | 0.252169 |
| Thermal correction to Enthalpy | 0.253113 |
| Thermal correction to Gibbs energy | 0.20351 |
