| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2NC(CCC2=N1)C=C |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.82926 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255761 |
| InChI | InChI=1/C9H19N3/c1-3-8-4-5-9-10-7(2)6-12(9)11-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.571359 |
| Input SMILES | CC1CN2NC(CCC2=N1)C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-8-4-5-9-10-7(2)6-12(9)11-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1 |
| Total Energy | -512.560928 |
| Entropy | 1.595942D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.559984 |
| Standard InChI Key | InChIKey=CEFBGDPNGTVLPW-YIZRAAEISA-N |
| Final Isomeric SMILES | CC[C@@H]1CC[C@H]2N[C@@H](C)CN2N1 |
| SMILES | CC[C@@H]1CC[C@@H]2[N@@](N1)C[C@@H](N2)C |
| Gibbs energy | -512.607567 |
| Thermal correction to Energy | 0.266192 |
| Thermal correction to Enthalpy | 0.267136 |
| Thermal correction to Gibbs energy | 0.219554 |
