| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccn2c(c([nH+]c2c1N)c3ccc(cc3)OC(C)C)C |
| Molar mass | 296.17629 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73235 |
| Number of basis functions | 374 |
| Zero Point Vibrational Energy | 0.400497 |
| InChI | InChI=1/C18H22N3O/c1-11(2)22-15-7-5-14(6-8-15)17-13(4)21-10-9-12(3)16(19)18(21)20-17/h5-11,20H,19H2,1-4H3 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -932.084826 |
| Input SMILES | CC(Oc1ccc(cc1)c1[nH+]c2n(c1C)ccc(c2N)C)C |
| Number of orbitals | 374 |
| Number of virtual orbitals | 295 |
| Standard InChI | InChI=1S/C18H22N3O/c1-11(2)22-15-7-5-14(6-8-15)17-13(4)21-10-9-12(3)16(19)18(21)20-17/h5-11,20H,19H2,1-4H3 |
| Total Energy | -932.064689 |
| Entropy | 2.390475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -932.063745 |
| Standard InChI Key | InChIKey=PIETZABPLOLCCO-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1C=CN2[C](NC(=C2C)[C]3[CH][CH][C]([CH][CH]3)OC(C)C)[C]1N |
| SMILES | CC(O[C]1[CH][CH][C]([CH][CH]1)C1=C(C)N2[C]([C]([C]([CH]=C2)C)N)N1)C |
| Gibbs energy | -932.135017 |
| Thermal correction to Energy | 0.420634 |
| Thermal correction to Enthalpy | 0.421578 |
| Thermal correction to Gibbs energy | 0.350306 |
