| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2N(N=C)C2(C)C2CCN12 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.55551 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253208 |
| InChI | InChI=1/C9H17N3/c1-6-8-9(2,12(8)10-3)7-4-5-11(6)7/h6-8,10H,4-5H2,1-3H3/t6-,7+,8-,9+,12?/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.497984 |
| Input SMILES | CC1C2N(N=C)C2(C)C2CCN12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-8-9(2,12(8)10-3)7-4-5-11(6)7/h6-8,10H,4-5H2,1-3H3/t6-,7+,8-,9+,12?/m0/s1 |
| Total Energy | -512.487365 |
| Entropy | 1.606742D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.48642 |
| Standard InChI Key | InChIKey=WPNWJKVNCWDONU-HQOGGBICSA-N |
| Final Isomeric SMILES | CNN1[C@H]2[C@H](C)N3CC[C@@H]3[C@@]12C |
| SMILES | CNN1[C@@H]2[C@@]1(C)[C@@H]1[N@]([C@H]2C)CC1 |
| Gibbs energy | -512.534325 |
| Thermal correction to Energy | 0.263827 |
| Thermal correction to Enthalpy | 0.264771 |
| Thermal correction to Gibbs energy | 0.216867 |
