| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C(N)C2C3CNCC1C23 |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.96587 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.283454 |
| InChI | InChI=1/C9H17N3/c1-9(11)5-3-12-2-4-6(5)7(4)8(9)10/h4-8,12H,2-3,10-11H2,1H3/t4-,5+,6-,7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.701245 |
| Input SMILES | CC1(N)C(N)C2C3CNCC1C23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H17N3/c1-9(11)5-3-12-2-4-6(5)7(4)8(9)10/h4-8,12H,2-3,10-11H2,1H3/t4-,5+,6-,7-,8-,9-/m0/s1 |
| Total Energy | -513.691195 |
| Entropy | 1.521717D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.690251 |
| Standard InChI Key | InChIKey=OXWDNFDNFBELAS-GJARFFPWSA-N |
| Final Isomeric SMILES | C[C@@]1(N)[C@@H](N)[C@H]2[C@H]3CNC[C@@H]1[C@@H]23 |
| SMILES | N[C@H]1[C@H]2[C@@H]3[C@H]2[C@H]([C@]1(C)N)CNC3 |
| Gibbs energy | -513.735621 |
| Thermal correction to Energy | 0.293504 |
| Thermal correction to Enthalpy | 0.294448 |
| Thermal correction to Gibbs energy | 0.249079 |
