| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC=NCC(C)(C)C2CN12 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.87443 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253395 |
| InChI | InChI=1/C9H19N3/c1-7-11-6-10-5-9(2,3)8-4-12(7)8/h7-8,10-11H,4-6H2,1-3H3/t7-,8-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.566558 |
| Input SMILES | CC1=NC=NCC(C)(C)C2CN12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-11-6-10-5-9(2,3)8-4-12(7)8/h7-8,10-11H,4-6H2,1-3H3/t7-,8-,12+/m0/s1 |
| Total Energy | -512.555727 |
| Entropy | 1.604360D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.554783 |
| Standard InChI Key | InChIKey=MQZKEYNDLGOLLQ-YVZVNANGSA-N |
| Final Isomeric SMILES | C[C@H]1NCNCC(C)(C)[C@@H]2CN12 |
| SMILES | C[C@H]1NCNCC([C@H]2[N@@]1C2)(C)C |
| Gibbs energy | -512.602617 |
| Thermal correction to Energy | 0.264226 |
| Thermal correction to Enthalpy | 0.26517 |
| Thermal correction to Gibbs energy | 0.217336 |
