| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC=NC(=N)C(C=C)=C1N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58487 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.203531 |
| InChI | InChI=1/C9H21N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.278564 |
| Input SMILES | CC1=CC=NC(=N)C(C=C)=C1N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Total Energy | -510.267836 |
| Entropy | 1.603555D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.266892 |
| Standard InChI Key | InChIKey=QTLIGMJGFNTNKL-JQCXWYLXSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@H](N)NCC[C@H](C)[C@H]1N |
| SMILES | CC[C@H]1[C@H](N)NCC[C@@H]([C@H]1N)C |
| Gibbs energy | -510.314702 |
| Thermal correction to Energy | 0.21426 |
| Thermal correction to Enthalpy | 0.215204 |
| Thermal correction to Gibbs energy | 0.167394 |
