| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CN2N=C(C=C)C=C2NC1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22923 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.204402 |
| InChI | InChI=1/C9H19N3/c1-3-8-4-9-10-5-7(2)6-12(9)11-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.295449 |
| Input SMILES | CC1=CN2N=C(C=C)C=C2NC1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-8-4-9-10-5-7(2)6-12(9)11-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1 |
| Total Energy | -510.28527 |
| Entropy | 1.590709D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.284326 |
| Standard InChI Key | InChIKey=QMGUVBINJISTTA-HRDYMLBCSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@@H]2NC[C@@H](C)CN2N1 |
| SMILES | CC[C@@H]1N[N@@]2[C@H](C1)NC[C@H](C2)C |
| Gibbs energy | -510.331753 |
| Thermal correction to Energy | 0.214581 |
| Thermal correction to Enthalpy | 0.215525 |
| Thermal correction to Gibbs energy | 0.168098 |
