| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NNCC(C)C(C1)C=C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.85266 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290208 |
| InChI | InChI=1/C10H22N2/c1-4-9-6-10(5-2)12-11-7-8(9)3/h8-12H,4-7H2,1-3H3/t8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.704872 |
| Input SMILES | CCC1=NNCC(C)C(C1)C=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-6-10(5-2)12-11-7-8(9)3/h8-12H,4-7H2,1-3H3/t8-,9-,10+/m1/s1 |
| Total Energy | -497.692762 |
| Entropy | 1.713936D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.691818 |
| Standard InChI Key | InChIKey=XSQOJROPHNDAKU-BBBLOLIVSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@@H](CC)[C@H](C)CNN1 |
| SMILES | CC[C@@H]1NNC[C@H]([C@@H](C1)CC)C |
| Gibbs energy | -497.742919 |
| Thermal correction to Energy | 0.302319 |
| Thermal correction to Enthalpy | 0.303263 |
| Thermal correction to Gibbs energy | 0.252162 |
