| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1CC=C(C)C1=N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.2053 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.251968 |
| InChI | InChI=1/C9H19N3/c1-6-4-5-11(9(6)10)12-7(2)8(12)3/h6-9H,4-5,10H2,1-3H3/t6-,7-,8+,9+,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.537216 |
| Input SMILES | CC1C(C)N1N1CC=C(C)C1=N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-4-5-11(9(6)10)12-7(2)8(12)3/h6-9H,4-5,10H2,1-3H3/t6-,7-,8+,9+,12-/m0/s1 |
| Total Energy | -512.525668 |
| Entropy | 1.660574D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.524724 |
| Standard InChI Key | InChIKey=FXQGVZBJYNWKRC-BZBVSFKGSA-N |
| Final Isomeric SMILES | C[C@H]1CCN([C@H]1N)N2[C@@H](C)[C@H]2C |
| SMILES | C[C@H]1CC[N@]([C@H]1N)[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -512.574234 |
| Thermal correction to Energy | 0.263516 |
| Thermal correction to Enthalpy | 0.26446 |
| Thermal correction to Gibbs energy | 0.214949 |
