| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC=NC2=C1C1(N)CC2C1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.67061 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.206699 |
| InChI | InChI=1/C9H17N3/c1-5-7-8(12-4-11-5)6-2-9(7,10)3-6/h5-8,11-12H,2-4,10H2,1H3/t5-,6-,7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.30517 |
| Input SMILES | CC1=NC=NC2=C1C1(N)CC2C1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7-8(12-4-11-5)6-2-9(7,10)3-6/h5-8,11-12H,2-4,10H2,1H3/t5-,6-,7-,8-,9-/m1/s1 |
| Total Energy | -510.296144 |
| Entropy | 1.483113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.295199 |
| Standard InChI Key | InChIKey=SCGRXMZNCWHAEE-JGKVKWKGSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@@H]2C3CC(N)(C3)[C@H]12 |
| SMILES | C[C@H]1NCN[C@H]2[C@@H]1[C@]1(N)C[C@H]2C1 |
| Gibbs energy | -510.339418 |
| Thermal correction to Energy | 0.215726 |
| Thermal correction to Enthalpy | 0.21667 |
| Thermal correction to Gibbs energy | 0.172451 |
