| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCN(C=N)C(=C)CC1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.2668 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254275 |
| InChI | InChI=1/C9H21N3/c1-7-3-4-12(6-10)8(2)5-9(7)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.569063 |
| Input SMILES | CC1=CCN(C=N)C(=C)CC1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-7-3-4-12(6-10)8(2)5-9(7)11/h7-9H,3-6,10-11H2,1-2H3/t7-,8-,9-/m1/s1 |
| Total Energy | -512.557592 |
| Entropy | 1.680195D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.556647 |
| Standard InChI Key | InChIKey=JFAYUUUTOTYXNP-IWSPIJDZSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CN)[C@H](C)C[C@H]1N |
| SMILES | NCN1CC[C@H]([C@@H](C[C@H]1C)N)C |
| Gibbs energy | -512.606742 |
| Thermal correction to Energy | 0.265746 |
| Thermal correction to Enthalpy | 0.26669 |
| Thermal correction to Gibbs energy | 0.216596 |
