| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1CC2CC1N2 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.41131 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253808 |
| InChI | InChI=1/C9H17N3/c1-5-6(2)12(5)11-9-4-7-3-8(9)10-7/h5-11H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,12?/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.504614 |
| Input SMILES | CC1C(C)N1N=C1CC2CC1N2 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-6(2)12(5)11-9-4-7-3-8(9)10-7/h5-11H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,12?/m1/s1 |
| Total Energy | -512.49392 |
| Entropy | 1.650545D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.492976 |
| Standard InChI Key | InChIKey=MHKXHZMAAPKSNN-WKHTYQPMSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@H](C)N1N[C@@H]2C[C@H]3C[C@@H]2N3 |
| SMILES | C[C@@H]1[C@@H](N1N[C@@H]1C[C@H]2C[C@@H]1N2)C |
| Gibbs energy | -512.542187 |
| Thermal correction to Energy | 0.264501 |
| Thermal correction to Enthalpy | 0.265446 |
| Thermal correction to Gibbs energy | 0.216235 |
