| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(no1)C2(CCCCC2)NC(=O)Cc3ccc(cc3)c4ccccc4 |
| Molar mass | 375.19468 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17263 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.475953 |
| InChI | InChI=1/C23H25N3O2/c1-17-24-22(26-28-17)23(14-6-3-7-15-23)25-21(27)16-18-10-12-20(13-11-18)19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,27)/f/h25H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1198.141135 |
| Input SMILES | O=C(NC1(CCCCC1)c1noc(n1)C)Cc1ccc(cc1)c1ccccc1 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C23H25N3O2/c1-17-24-22(26-28-17)23(14-6-3-7-15-23)25-21(27)16-18-10-12-20(13-11-18)19-8-4-2-5-9-19/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,27) |
| Total Energy | -1198.118025 |
| Entropy | 2.742713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1198.117081 |
| Standard InChI Key | InChIKey=QQLSTPQYRODUGY-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1onc(n1)C2(CCCCC2)NC(=O)C[C]3[CH][CH][C]([CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(C[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NC1(CCCCC1)[C]1=NOC(=[N]1)C |
| Gibbs energy | -1198.198855 |
| Thermal correction to Energy | 0.499063 |
| Thermal correction to Enthalpy | 0.500007 |
| Thermal correction to Gibbs energy | 0.418233 |
