| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC2C3CC(C1)NC23 |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.33212 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.282804 |
| InChI | InChI=1/C9H17N3/c1-9(10)3-5-2-6-7(11-4-9)8(6)12-5/h5-8,11-12H,2-4,10H2,1H3/t5-,6+,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.690823 |
| Input SMILES | CC1(N)CNC2C3CC(C1)NC23 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H17N3/c1-9(10)3-5-2-6-7(11-4-9)8(6)12-5/h5-8,11-12H,2-4,10H2,1H3/t5-,6+,7-,8+,9-/m0/s1 |
| Total Energy | -513.680726 |
| Entropy | 1.536911D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.679781 |
| Standard InChI Key | InChIKey=PDVUONBNWNBHRC-ULHDWMFZSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]2[C@H]3C[C@@H](C1)N[C@@H]23 |
| SMILES | C[C@@]1(N)CN[C@@H]2[C@@H]3N[C@H](C1)C[C@H]23 |
| Gibbs energy | -513.725604 |
| Thermal correction to Energy | 0.292901 |
| Thermal correction to Enthalpy | 0.293845 |
| Thermal correction to Gibbs energy | 0.248022 |
