| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC=NC(NCC#C)=C1N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61155 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.202679 |
| InChI | InChI=1/C9H21N3/c1-3-5-11-9-8(10)7(2)4-6-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.292851 |
| Input SMILES | CC1=CC=NC(NCC#C)=C1N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-5-11-9-8(10)7(2)4-6-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9+/m0/s1 |
| Total Energy | -510.281633 |
| Entropy | 1.663525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.280689 |
| Standard InChI Key | InChIKey=KAHCWFXEMLBOQN-DJLDLDEBSA-N |
| Final Isomeric SMILES | CCCN[C@@H]1NCC[C@H](C)[C@H]1N |
| SMILES | CCCN[C@@H]1NCC[C@@H]([C@H]1N)C |
| Gibbs energy | -510.330287 |
| Thermal correction to Energy | 0.213897 |
| Thermal correction to Enthalpy | 0.214841 |
| Thermal correction to Gibbs energy | 0.165243 |
