| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1=C(NC=C1)C1NC21 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6287 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.20944 |
| InChI | InChI=1/C9H15N3/c1-2-10-8-6(1)12-3-5(4-12)7-9(8)11-7/h5-11H,1-4H2/t6-,7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.239405 |
| Input SMILES | C1C2CN1C1=C(NC=C1)C1NC21 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-2-10-8-6(1)12-3-5(4-12)7-9(8)11-7/h5-11H,1-4H2/t6-,7-,8-,9-/m0/s1 |
| Total Energy | -510.231558 |
| Entropy | 1.394499D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.230614 |
| Standard InChI Key | InChIKey=RYROHQRSSVXNEV-JBDRJPRFSA-N |
| Final Isomeric SMILES | C1C[C@H]2[C@H](N1)[C@H]3N[C@H]3C4CN2C4 |
| SMILES | C1N[C@H]2[C@H](C1)[N@@]1C[C@H]([C@H]3[C@@H]2N3)C1 |
| Gibbs energy | -510.272191 |
| Thermal correction to Energy | 0.217287 |
| Thermal correction to Enthalpy | 0.218231 |
| Thermal correction to Gibbs energy | 0.176655 |
