| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C)C=CC12CN |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60094 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253004 |
| InChI | InChI=1/C9H19N3/c1-7-5-12-9(7,6-10)4-3-8(2)11-12/h7-8,11H,3-6,10H2,1-2H3/t7-,8-,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.539588 |
| Input SMILES | CC1CN2N=C(C)C=CC12CN |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-5-12-9(7,6-10)4-3-8(2)11-12/h7-8,11H,3-6,10H2,1-2H3/t7-,8-,9+/m0/s1 |
| Total Energy | -512.528306 |
| Entropy | 1.637632D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.527362 |
| Standard InChI Key | InChIKey=KYRJBEXBZUVSKG-XHNCKOQMSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@]2(CN)[C@@H](C)CN2N1 |
| SMILES | NC[C@]12CC[C@@H](N[N@@]2C[C@@H]1C)C |
| Gibbs energy | -512.576188 |
| Thermal correction to Energy | 0.264286 |
| Thermal correction to Enthalpy | 0.26523 |
| Thermal correction to Gibbs energy | 0.216404 |
