| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=CC=C(CC#N)C12 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26433 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.204416 |
| InChI | InChI=1/C9H19N3/c1-7-6-12-9(7)8(2-4-10)3-5-11-12/h7-9,11H,2-6,10H2,1H3/t7-,8-,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.258232 |
| Input SMILES | CC1CN2N=CC=C(CC#N)C12 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-6-12-9(7)8(2-4-10)3-5-11-12/h7-9,11H,2-6,10H2,1H3/t7-,8-,9+/m0/s1 |
| Total Energy | -510.248109 |
| Entropy | 1.616871D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.247165 |
| Standard InChI Key | InChIKey=ULTIAMDKAUJLIV-XHNCKOQMSA-N |
| Final Isomeric SMILES | C[C@H]1CN2NCC[C@H](CCN)[C@@H]12 |
| SMILES | C[C@H]1C[N@@]2[C@H]1[C@@H](CCN)CCN2 |
| Gibbs energy | -510.295372 |
| Thermal correction to Energy | 0.214539 |
| Thermal correction to Enthalpy | 0.215483 |
| Thermal correction to Gibbs energy | 0.167276 |
