| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=CCCCC(N)C12 |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.89647 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280805 |
| InChI | InChI=1/C9H19N3/c1-7-6-12-9(7)8(10)4-2-3-5-11-12/h7-9,11H,2-6,10H2,1H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.680859 |
| Input SMILES | CC1CN2N=CCCCC(N)C12 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-6-12-9(7)8(10)4-2-3-5-11-12/h7-9,11H,2-6,10H2,1H3/t7-,8+,9-/m0/s1 |
| Total Energy | -513.670055 |
| Entropy | 1.606507D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.669111 |
| Standard InChI Key | InChIKey=FCYIKLSIVRCYTI-YIZRAAEISA-N |
| Final Isomeric SMILES | C[C@H]1CN2NCCCC[C@@H](N)[C@H]12 |
| SMILES | N[C@@H]1CCCCN[N@]2[C@H]1[C@@H](C)C2 |
| Gibbs energy | -513.717009 |
| Thermal correction to Energy | 0.291609 |
| Thermal correction to Enthalpy | 0.292554 |
| Thermal correction to Gibbs energy | 0.244655 |
