| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1NC(=N)C2C3C4CC2C1C34 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.24721 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.221346 |
| InChI | InChI=1/C10H16N2/c1-3-6-4-2-5-7(6)8(5)9(4)10(11)12-3/h3-10,12H,2,11H2,1H3/t3-,4+,5-,6+,7-,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.299498 |
| Input SMILES | C=C1NC(=N)C2C3C4CC2C1C34 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H16N2/c1-3-6-4-2-5-7(6)8(5)9(4)10(11)12-3/h3-10,12H,2,11H2,1H3/t3-,4+,5-,6+,7-,8-,9-,10-/m1/s1 |
| Total Energy | -494.291501 |
| Entropy | 1.412846D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.290557 |
| Standard InChI Key | InChIKey=OLOMMEUGBLACKW-UGDOAIIHSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H](N)[C@@H]2[C@H]3C[C@@H]4[C@H]([C@@H]13)[C@H]24 |
| SMILES | C[C@H]1N[C@@H](N)[C@@H]2[C@@H]3[C@H]1[C@@H]1[C@H]2[C@@H]1C3 |
| Gibbs energy | -494.332681 |
| Thermal correction to Energy | 0.229342 |
| Thermal correction to Enthalpy | 0.230287 |
| Thermal correction to Gibbs energy | 0.188163 |
