| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(N)CNC(C=C)C1N |
| Molar mass | 169.1579 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.45348 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.304891 |
| InChI | InChI=1/C9H21N3/c1-3-8-9(11)6(2)4-7(10)5-12-8/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9-/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -514.858649 |
| Input SMILES | CC1CC(N)CNC(C=C)C1N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-8-9(11)6(2)4-7(10)5-12-8/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9-/m0/s1 |
| Total Energy | -514.846048 |
| Entropy | 1.732584D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -514.845104 |
| Standard InChI Key | InChIKey=BCTYKGBYEIZDBN-KZVJFYERSA-N |
| Final Isomeric SMILES | CC[C@@H]1NC[C@H](N)C[C@H](C)[C@@H]1N |
| SMILES | CC[C@@H]1NC[C@@H](C[C@@H]([C@@H]1N)C)N |
| Gibbs energy | -514.896761 |
| Thermal correction to Energy | 0.317491 |
| Thermal correction to Enthalpy | 0.318436 |
| Thermal correction to Gibbs energy | 0.266778 |
