| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN=CNC(C)(C)C1N |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.55797 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303682 |
| InChI | InChI=1/C9H21N3/c1-8(2)5-11-6-12-9(3,4)7(8)10/h7,11-12H,5-6,10H2,1-4H3/t7-/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.876278 |
| Input SMILES | CC1(C)CN=CNC(C)(C)C1N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H21N3/c1-8(2)5-11-6-12-9(3,4)7(8)10/h7,11-12H,5-6,10H2,1-4H3/t7-/m0/s1 |
| Total Energy | -514.864251 |
| Entropy | 1.651685D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.863306 |
| Standard InChI Key | InChIKey=OMIKHCKDBJBRDC-ZETCQYMHSA-N |
| Final Isomeric SMILES | CC1(C)CNCNC(C)(C)[C@H]1N |
| SMILES | N[C@H]1C(C)(C)CNCNC1(C)C |
| Gibbs energy | -514.912551 |
| Thermal correction to Energy | 0.315709 |
| Thermal correction to Enthalpy | 0.316654 |
| Thermal correction to Gibbs energy | 0.267409 |
