| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)CNc2cc3c(cc2N)NC(=O)CC3 |
| Molar mass | 257.11643 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26352 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.298401 |
| InChI | InChI=1/C14H15N3O2/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-8-10-2-1-5-19-10/h1-2,5-7,16H,3-4,8,15H2,(H,17,18)/f/h17H |
| Number of occupied orbitals | 68 |
| Energy at 0K | -851.659361 |
| Input SMILES | O=C1CCc2c(N1)cc(c(c2)NCc1ccco1)N |
| Number of orbitals | 315 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C14H15N3O2/c15-11-7-12-9(3-4-14(18)17-12)6-13(11)16-8-10-2-1-5-19-10/h1-2,5-7,16H,3-4,8,15H2,(H,17,18) |
| Total Energy | -851.644144 |
| Entropy | 2.032668D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -851.6432 |
| Standard InChI Key | InChIKey=GATXCCSVCCZMHA-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1NCc3occc3 |
| SMILES | O=C1CC[C]2[C]([CH][C]([C]([CH]2)NCC2=[CH][CH]=CO2)N)N1 |
| Gibbs energy | -851.703804 |
| Thermal correction to Energy | 0.313618 |
| Thermal correction to Enthalpy | 0.314562 |
| Thermal correction to Gibbs energy | 0.253958 |
