| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC2C3CC(C)(N3)C12 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.34926 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25782 |
| InChI | InChI=1/C9H17N3/c1-5-7-8(11-4-10-5)6-3-9(7,2)12-6/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.56833 |
| Input SMILES | CC1N=CNC2C3CC(C)(N3)C12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7-8(11-4-10-5)6-3-9(7,2)12-6/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9+/m1/s1 |
| Total Energy | -512.558858 |
| Entropy | 1.505115D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.557914 |
| Standard InChI Key | InChIKey=HPNPGIOMTZFEQD-DFTQBPQZSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]2[C@H]3C[C@](C)(N3)[C@@H]12 |
| SMILES | C[C@H]1NCN[C@@H]2[C@H]1[C@]1(C)C[C@H]2N1 |
| Gibbs energy | -512.602789 |
| Thermal correction to Energy | 0.267292 |
| Thermal correction to Enthalpy | 0.268236 |
| Thermal correction to Gibbs energy | 0.223361 |
