| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C(N)C2C3C=CCC1N23 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.75579 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25755 |
| InChI | InChI=1/C9H17N3/c1-9(11)6-4-2-3-5-7(8(9)10)12(5)6/h5-8H,2-4,10-11H2,1H3/t5-,6+,7-,8+,9+,12+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.544644 |
| Input SMILES | CC1(N)C(N)C2C3C=CCC1N23 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-9(11)6-4-2-3-5-7(8(9)10)12(5)6/h5-8H,2-4,10-11H2,1H3/t5-,6+,7-,8+,9+,12+/m1/s1 |
| Total Energy | -512.534945 |
| Entropy | 1.510951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.534001 |
| Standard InChI Key | InChIKey=BERLBBVFRRCGOE-GXEHSLSESA-N |
| Final Isomeric SMILES | C[C@@]1(N)[C@@H](N)[C@H]2[C@H]3CCC[C@@H]1[N@@]23 |
| SMILES | N[C@H]1[C@H]2[C@@H]3[N@]2[C@H]([C@]1(C)N)CCC3 |
| Gibbs energy | -512.57905 |
| Thermal correction to Energy | 0.267249 |
| Thermal correction to Enthalpy | 0.268193 |
| Thermal correction to Gibbs energy | 0.223145 |
