| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCCN(C1)c2c(ccc[nH+]2)N |
| Molar mass | 192.15007 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42922 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.30809 |
| InChI | InChI=1/C11H18N3/c1-9-4-3-7-14(8-9)11-10(12)5-2-6-13-11/h2,5-6,9,13H,3-4,7-8,12H2,1H3/t9-/m1/s1 |
| Number of occupied orbitals | 52 |
| Energy at 0K | -589.878328 |
| Input SMILES | C[C@@H]1CCCN(C1)c1[nH+]cccc1N |
| Number of orbitals | 246 |
| Number of virtual orbitals | 194 |
| Standard InChI | InChI=1S/C11H18N3/c1-9-4-3-7-14(8-9)11-10(12)5-2-6-13-11/h2,5-6,9,13H,3-4,7-8,12H2,1H3/t9-/m1/s1 |
| Total Energy | -589.866264 |
| Entropy | 1.712158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -589.86532 |
| Standard InChI Key | InChIKey=DVYOEZCYZOVFSL-SECBINFHSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCN(C1)[C]2NC=C[CH][C]2N |
| SMILES | C[C@@H]1CCC[N@@](C1)[C]1[NH]C=[CH][CH][C]1N |
| Gibbs energy | -589.916368 |
| Thermal correction to Energy | 0.320154 |
| Thermal correction to Enthalpy | 0.321098 |
| Thermal correction to Gibbs energy | 0.27005 |
