| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cnccc1[C@@H]2c3cc4c(cc3CCN2)OCO4 |
| Molar mass | 254.10553 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4608 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.288605 |
| InChI | InChI=1/C15H14N2O2/c1-4-16-5-2-10(1)15-12-8-14-13(18-9-19-14)7-11(12)3-6-17-15/h1-2,4-5,7-8,15,17H,3,6,9H2/t15-/m1/s1 |
| Number of occupied orbitals | 67 |
| Energy at 0K | -834.486035 |
| Input SMILES | n1ccc(cc1)[C@H]1NCCc2c1cc1OCOc1c2 |
| Number of orbitals | 313 |
| Number of virtual orbitals | 246 |
| Standard InChI | InChI=1S/C15H14N2O2/c1-4-16-5-2-10(1)15-12-8-14-13(18-9-19-14)7-11(12)3-6-17-15/h1-2,4-5,7-8,15,17H,3,6,9H2/t15-/m1/s1 |
| Total Energy | -834.472515 |
| Entropy | 1.896562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -834.471571 |
| Standard InChI Key | InChIKey=PXLNJUIKXVJSQD-OAHLLOKOSA-N |
| Final Isomeric SMILES | [CH]1[CH][C]([CH][CH][N]1)[C@H]2NCC[C]3[CH][C]4OCO[C]4[CH][C]23 |
| SMILES | [N]1[CH][CH][C]([CH][CH]1)[C@H]1NCC[C]2[C]1[CH][C]1[C]([CH]2)OCO1 |
| Gibbs energy | -834.528117 |
| Thermal correction to Energy | 0.302125 |
| Thermal correction to Enthalpy | 0.303069 |
| Thermal correction to Gibbs energy | 0.246524 |
