| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C2C3CNCC3C12 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.5411 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.258786 |
| InChI | InChI=1/C9H17N3/c1-4-7-5-2-11-3-6(5)8(7)9(10)12-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.58173 |
| Input SMILES | CC1NC(=N)C2C3CNCC3C12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-4-7-5-2-11-3-6(5)8(7)9(10)12-4/h4-9,11-12H,2-3,10H2,1H3/t4-,5-,6+,7-,8+,9+/m1/s1 |
| Total Energy | -512.572266 |
| Entropy | 1.514506D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.571322 |
| Standard InChI Key | InChIKey=FZCMWPHEJXBCGC-ZLSXHNQQSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H](N)[C@H]2[C@H]3CNC[C@H]3[C@@H]12 |
| SMILES | N[C@H]1N[C@@H]([C@H]2[C@@H]1[C@H]1CNC[C@@H]21)C |
| Gibbs energy | -512.616477 |
| Thermal correction to Energy | 0.26825 |
| Thermal correction to Enthalpy | 0.269194 |
| Thermal correction to Gibbs energy | 0.224039 |
