| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(N)CNCC#CC1=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6072 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267515 |
| InChI | InChI=1/C10H22N2/c1-8-4-3-5-12-7-10(11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.505793 |
| Input SMILES | CC1CC(N)CNCC#CC1=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-3-5-12-7-10(11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10-/m1/s1 |
| Total Energy | -496.494302 |
| Entropy | 1.668623D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.493358 |
| Standard InChI Key | InChIKey=AEXMYVWLVVAAQP-OPRDCNLKSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCNC[C@H](N)C[C@H]1C |
| SMILES | N[C@H]1CNCCC[C@H]([C@@H](C1)C)C |
| Gibbs energy | -496.543108 |
| Thermal correction to Energy | 0.279006 |
| Thermal correction to Enthalpy | 0.27995 |
| Thermal correction to Gibbs energy | 0.2302 |
