| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C)C(=C)C2C1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57046 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254533 |
| InChI | InChI=1/C9H19N3/c1-5-4-12-9(8(5)10)6(2)7(3)11-12/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.574519 |
| Input SMILES | CC1CN2N=C(C)C(=C)C2C1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-5-4-12-9(8(5)10)6(2)7(3)11-12/h5-9,11H,4,10H2,1-3H3/t5-,6-,7-,8-,9-/m0/s1 |
| Total Energy | -512.563718 |
| Entropy | 1.598927D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.562774 |
| Standard InChI Key | InChIKey=GXRGGBXXRIOMRZ-LJASKYJCSA-N |
| Final Isomeric SMILES | C[C@H]1CN2N[C@@H](C)[C@H](C)[C@H]2[C@H]1N |
| SMILES | C[C@@H]1N[N@]2[C@@H]([C@H]1C)[C@H]([C@H](C2)C)N |
| Gibbs energy | -512.610446 |
| Thermal correction to Energy | 0.265334 |
| Thermal correction to Enthalpy | 0.266278 |
| Thermal correction to Gibbs energy | 0.218606 |
