| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1cc2n[nH]c(=O)n2c(n1)c3ccccc3 |
| Molar mass | 254.11676 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43249 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.284955 |
| InChI | InChI=1/C14H14N4O/c1-2-6-11-9-12-16-17-14(19)18(12)13(15-11)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,17,19)/f/h17H |
| Number of occupied orbitals | 67 |
| Energy at 0K | -830.688537 |
| Input SMILES | CCCc1cc2n[nH]c(=O)n2c(n1)c1ccccc1 |
| Number of orbitals | 313 |
| Number of virtual orbitals | 246 |
| Standard InChI | InChI=1S/C14H14N4O/c1-2-6-11-9-12-16-17-14(19)18(12)13(15-11)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,17,19) |
| Total Energy | -830.673547 |
| Entropy | 2.000000D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -830.672603 |
| Standard InChI Key | InChIKey=FGNCKNOFWDVIRZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC1=CC2=NNC(=O)N2C(=N1)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CCCC1=[CH][C]2=NNC(=O)N2C(=N1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -830.732233 |
| Thermal correction to Energy | 0.299945 |
| Thermal correction to Enthalpy | 0.300889 |
| Thermal correction to Gibbs energy | 0.241259 |
