| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c2c1cc(c(=O)[nH]2)CN(CC[NH+](C)C)C(=O)NC3CCCCC3)C |
| Molar mass | 399.276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41997 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.609509 |
| InChI | InChI=1/C23H35N4O2/c1-16-10-11-17(2)21-20(16)14-18(22(28)25-21)15-27(13-12-26(3)4)23(29)24-19-8-6-5-7-9-19/h10-11,14,19,26H,5-9,12-13,15H2,1-4H3,(H,24,29)(H,25,28)/f/h24-25H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1258.138866 |
| Input SMILES | O=C(N(Cc1cc2c(C)ccc(c2[nH]c1=O)C)CC[NH+](C)C)NC1CCCCC1 |
| Number of orbitals | 505 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C23H35N4O2/c1-16-10-11-17(2)21-20(16)14-18(22(28)25-21)15-27(13-12-26(3)4)23(29)24-19-8-6-5-7-9-19/h10-11,14,19,26H,5-9,12-13,15H2,1-4H3,(H,24,29)(H,25,28) |
| Total Energy | -1258.111583 |
| Entropy | 2.946403D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1258.110639 |
| Standard InChI Key | InChIKey=MLPHSMZAMZWMIE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]2C=C(CN(CC[NH](C)C)C(=O)NC3CCCCC3)[C]([O])N[C]12 |
| SMILES | C[NH](CCN(C(=O)NC1CCCCC1)C[C]1=[CH][C]2[C]([CH][CH][C]([C]2N[C]1[O])C)C)C |
| Gibbs energy | -1258.198486 |
| Thermal correction to Energy | 0.636793 |
| Thermal correction to Enthalpy | 0.637737 |
| Thermal correction to Gibbs energy | 0.54989 |
