| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC2C3CNC1CC23 |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.60804 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.284284 |
| InChI | InChI=1/C9H17N3/c1-9(10)4-12-8-5-2-7(9)11-3-6(5)8/h5-8,11-12H,2-4,10H2,1H3/t5-,6+,7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.698497 |
| Input SMILES | CC1(N)CNC2C3CNC1CC23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H17N3/c1-9(10)4-12-8-5-2-7(9)11-3-6(5)8/h5-8,11-12H,2-4,10H2,1H3/t5-,6+,7-,8-,9-/m1/s1 |
| Total Energy | -513.6888 |
| Entropy | 1.496696D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.687856 |
| Standard InChI Key | InChIKey=JWQCMUCTVYCYEA-ANZWQOBJSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]2[C@H]3CN[C@@H]1C[C@@H]23 |
| SMILES | C[C@@]1(N)CN[C@@H]2[C@@H]3C[C@H]1NC[C@H]23 |
| Gibbs energy | -513.73248 |
| Thermal correction to Energy | 0.293981 |
| Thermal correction to Enthalpy | 0.294925 |
| Thermal correction to Gibbs energy | 0.250301 |
