| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C=C(C)C(=C1)C#N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06324 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.203928 |
| InChI | InChI=1/C9H21N3/c1-6-3-9(11)12-7(2)4-8(6)5-10/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.314612 |
| Input SMILES | CC1NC(=N)C=C(C)C(=C1)C#N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-6-3-9(11)12-7(2)4-8(6)5-10/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8-,9+/m1/s1 |
| Total Energy | -510.303814 |
| Entropy | 1.618682D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.30287 |
| Standard InChI Key | InChIKey=IWHZFHSSDDGTJQ-BGZDPUMWSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](CN)[C@H](C)C[C@@H](N)N1 |
| SMILES | NC[C@H]1C[C@@H](C)N[C@@H](C[C@H]1C)N |
| Gibbs energy | -510.351131 |
| Thermal correction to Energy | 0.214726 |
| Thermal correction to Enthalpy | 0.215671 |
| Thermal correction to Gibbs energy | 0.167409 |
