| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC1CC1(CN)CC1 |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.81241 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303675 |
| InChI | InChI=1/C9H19N3/c1-8(11)6-12-7(8)4-9(5-10)2-3-9/h7,12H,2-6,10-11H2,1H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.82951 |
| Input SMILES | CC1(N)CNC1CC1(CN)CC1 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H19N3/c1-8(11)6-12-7(8)4-9(5-10)2-3-9/h7,12H,2-6,10-11H2,1H3/t7-,8+/m0/s1 |
| Total Energy | -514.817097 |
| Entropy | 1.745363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.816153 |
| Standard InChI Key | InChIKey=VDYISSLRWDRRLP-JGVFFNPUSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]1CC2(CN)CC2 |
| SMILES | NCC1(CC1)C[C@@H]1NC[C@@]1(C)N |
| Gibbs energy | -514.868191 |
| Thermal correction to Energy | 0.316087 |
| Thermal correction to Enthalpy | 0.317032 |
| Thermal correction to Gibbs energy | 0.264993 |
