| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cnc(cn1)C(=O)NCCCN2CC[NH2+]CC2 |
| Molar mass | 264.18244 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48284 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.388726 |
| InChI | InChI=1/C13H22N5O/c1-11-9-17-12(10-16-11)13(19)15-3-2-6-18-7-4-14-5-8-18/h9-10H,2-8,14H2,1H3,(H,15,19)/f/h15H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -851.62198 |
| Input SMILES | O=C(c1ncc(nc1)C)NCCCN1CC[NH2+]CC1 |
| Number of orbitals | 329 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C13H22N5O/c1-11-9-17-12(10-16-11)13(19)15-3-2-6-18-7-4-14-5-8-18/h9-10H,2-8,14H2,1H3,(H,15,19) |
| Total Energy | -851.6044 |
| Entropy | 2.275734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -851.603455 |
| Standard InChI Key | InChIKey=VJFVSEFYWHOVIJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][N][C]([CH][N]1)C(=O)NCCCN2CC[NH2]CC2 |
| SMILES | O=C([C]1[N][CH][C]([N][CH]1)C)NCCCN1CC[NH2]CC1 |
| Gibbs energy | -851.671306 |
| Thermal correction to Energy | 0.406306 |
| Thermal correction to Enthalpy | 0.40725 |
| Thermal correction to Gibbs energy | 0.3394 |
