| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1C1NC2CC1C2 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.6807 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.258493 |
| InChI | InChI=1/C9H17N3/c1-5-8(11-4-10-5)9-6-2-7(3-6)12-9/h5-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.563675 |
| Input SMILES | CC1N=CNC1C1NC2CC1C2 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-8(11-4-10-5)9-6-2-7(3-6)12-9/h5-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1 |
| Total Energy | -512.554344 |
| Entropy | 1.525038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.553399 |
| Standard InChI Key | InChIKey=KOSIFQGKRSOJHW-ZEBDFXRSSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1[C@H]2NC3CC2C3 |
| SMILES | C[C@H]1NCN[C@H]1[C@H]1N[C@H]2C[C@@H]1C2 |
| Gibbs energy | -512.598868 |
| Thermal correction to Energy | 0.267825 |
| Thermal correction to Enthalpy | 0.268769 |
| Thermal correction to Gibbs energy | 0.223301 |
