| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NNC(C)(C=C)C1=CC |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.78624 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262365 |
| InChI | InChI=1/C10H22N2/c1-5-8-9(6-2)11-12-10(8,4)7-3/h8-9,11-12H,5-7H2,1-4H3/t8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.551666 |
| Input SMILES | CCC1=NNC(C)(C=C)C1=CC |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-8-9(6-2)11-12-10(8,4)7-3/h8-9,11-12H,5-7H2,1-4H3/t8-,9-,10+/m1/s1 |
| Total Energy | -496.539848 |
| Entropy | 1.689116D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -496.538904 |
| Standard InChI Key | InChIKey=NHDQEBXXUXWPKF-BBBLOLIVSA-N |
| Final Isomeric SMILES | CC[C@H]1NN[C@@](C)(CC)[C@@H]1CC |
| SMILES | CC[C@H]1NN[C@@]([C@@H]1CC)(C)CC |
| Gibbs energy | -496.589265 |
| Thermal correction to Energy | 0.274183 |
| Thermal correction to Enthalpy | 0.275127 |
| Thermal correction to Gibbs energy | 0.224766 |
