| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC2C3CN3C3CC123 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.13784 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.257229 |
| InChI | InChI=1/C9H15N3/c1-8(10)4-11-7-5-3-12(5)6-2-9(6,7)8/h5-7,11H,2-4,10H2,1H3/t5-,6-,7+,8-,9-,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.534118 |
| Input SMILES | CC1(N)CNC2C3CN3C3CC123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H15N3/c1-8(10)4-11-7-5-3-12(5)6-2-9(6,7)8/h5-7,11H,2-4,10H2,1H3/t5-,6-,7+,8-,9-,12-/m1/s1 |
| Total Energy | -512.524785 |
| Entropy | 1.486500D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.523841 |
| Standard InChI Key | InChIKey=DZWWPUQQRNLHHM-WHANDRPDSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]2[C@H]3CN3[C@@H]4C[C@]124 |
| SMILES | C[C@@]1(N)CN[C@@H]2[C@@]31C[C@H]3[N@]1[C@@H]2C1 |
| Gibbs energy | -512.568161 |
| Thermal correction to Energy | 0.266562 |
| Thermal correction to Enthalpy | 0.267506 |
| Thermal correction to Gibbs energy | 0.223185 |
