| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@@H](C1)Nc2ccc(cc2)c3cc[nH]n3 |
| Molar mass | 255.17355 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01835 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.373825 |
| InChI | InChI=1/C16H21N3/c1-12-3-2-4-15(11-12)18-14-7-5-13(6-8-14)16-9-10-17-19-16/h5-10,12,15,18H,2-4,11H2,1H3,(H,17,19)/t12-,15-/m0/s1/f/h17H |
| Number of occupied orbitals | 69 |
| Energy at 0K | -781.080018 |
| Input SMILES | C[C@H]1CCC[C@@H](C1)Nc1ccc(cc1)c1n[nH]cc1 |
| Number of orbitals | 327 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C16H21N3/c1-12-3-2-4-15(11-12)18-14-7-5-13(6-8-14)16-9-10-17-19-16/h5-10,12,15,18H,2-4,11H2,1H3,(H,17,19)/t12-,15-/m0/s1 |
| Total Energy | -781.064182 |
| Entropy | 2.083347D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -781.063238 |
| Standard InChI Key | InChIKey=HLSNXHGJNVEYND-WFASDCNBSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](C1)N[C]2[CH][CH][C]([CH][CH]2)[C]3[N]NC=C3 |
| SMILES | C[C@H]1CCC[C@@H](C1)N[C]1[CH][CH][C]([CH][CH]1)[C]1[N][NH][CH]=[CH]1 |
| Gibbs energy | -781.125353 |
| Thermal correction to Energy | 0.389661 |
| Thermal correction to Enthalpy | 0.390605 |
| Thermal correction to Gibbs energy | 0.328489 |
