| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c2c(cc(c1NCCCC(=O)N)N)NC(=O)CC2 |
| Molar mass | 262.14298 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26896 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.333289 |
| InChI | InChI=1/C13H18N4O2/c14-9-7-10-8(3-4-13(19)17-10)6-11(9)16-5-1-2-12(15)18/h6-7,16H,1-5,14H2,(H2,15,18)(H,17,19)/f/h17H,15H2 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -870.004644 |
| Input SMILES | NC(=O)CCCNc1cc2CCC(=O)Nc2cc1N |
| Number of orbitals | 321 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C13H18N4O2/c14-9-7-10-8(3-4-13(19)17-10)6-11(9)16-5-1-2-12(15)18/h6-7,16H,1-5,14H2,(H2,15,18)(H,17,19) |
| Total Energy | -869.986982 |
| Entropy | 2.242194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -869.986038 |
| Standard InChI Key | InChIKey=MYUMSZVHBQECRP-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1NCCCC(N)=O |
| SMILES | NC(=O)CCCN[C]1[CH][C]2[C]([CH][C]1N)NC(=O)CC2 |
| Gibbs energy | -870.052889 |
| Thermal correction to Energy | 0.350951 |
| Thermal correction to Enthalpy | 0.351895 |
| Thermal correction to Gibbs energy | 0.285044 |
