| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCOc1ccccc1CNC(=O)NNC(=O)C(=O)NC2CC2 |
| Molar mass | 392.22978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71196 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.538316 |
| InChI | InChI=1/C19H30N5O4/c1-3-24(4-2)11-12-28-16-8-6-5-7-14(16)13-20-19(27)23-22-18(26)17(25)21-15-9-10-15/h5-8,15,24H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,27)/f/h20-23H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1307.94001 |
| Input SMILES | CC[NH+](CCOc1ccccc1CNC(=O)NNC(=O)C(=O)NC1CC1)CC |
| Number of orbitals | 480 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C19H30N5O4/c1-3-24(4-2)11-12-28-16-8-6-5-7-14(16)13-20-19(27)23-22-18(26)17(25)21-15-9-10-15/h5-8,15,24H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,27) |
| Total Energy | -1307.912779 |
| Entropy | 3.010129D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1307.911835 |
| Standard InChI Key | InChIKey=FYHKRDLKUXUWHP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCO[C]1[CH][CH][CH][CH][C]1CN[C]([O])NNC(=O)C(=O)NC2CC2 |
| SMILES | CC[NH](CCO[C]1[CH][CH][CH][CH][C]1C[NH][C]([O])NNC(=O)[C]([NH]C1CC1)=O)CC |
| Gibbs energy | -1308.001582 |
| Thermal correction to Energy | 0.565547 |
| Thermal correction to Enthalpy | 0.566491 |
| Thermal correction to Gibbs energy | 0.476743 |
