| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=C(C)C=CC1(C)N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.65183 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.250907 |
| InChI | InChI=1/C9H21N3/c1-4-8-9(3,10)6-5-7(2)11-12-8/h7-8,11-12H,4-6,10H2,1-3H3/t7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.553335 |
| Input SMILES | CCC1=NN=C(C)C=CC1(C)N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-9(3,10)6-5-7(2)11-12-8/h7-8,11-12H,4-6,10H2,1-3H3/t7-,8-,9+/m1/s1 |
| Total Energy | -512.541558 |
| Entropy | 1.659031D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.540614 |
| Standard InChI Key | InChIKey=QOHSZANRSKSDED-HLTSFMKQSA-N |
| Final Isomeric SMILES | CC[C@H]1NN[C@H](C)CC[C@]1(C)N |
| SMILES | CC[C@H]1NN[C@@H](CC[C@]1(C)N)C |
| Gibbs energy | -512.590078 |
| Thermal correction to Energy | 0.262685 |
| Thermal correction to Enthalpy | 0.263629 |
| Thermal correction to Gibbs energy | 0.214165 |
