| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C)N(C=CC#C)C(=N)N1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10542 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.200388 |
| InChI | InChI=1/C9H21N3/c1-4-5-6-12-8(3)7(2)11-9(12)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.268235 |
| Input SMILES | CC1=C(C)N(C=CC#C)C(=N)N1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-5-6-12-8(3)7(2)11-9(12)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9-/m0/s1 |
| Total Energy | -510.256415 |
| Entropy | 1.690290D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.255471 |
| Standard InChI Key | InChIKey=JHBPKOYXOSVAJK-YIZRAAEISA-N |
| Final Isomeric SMILES | CCCCN1[C@@H](N)N[C@@H](C)[C@H]1C |
| SMILES | CCCCN1[C@@H](N)N[C@H]([C@H]1C)C |
| Gibbs energy | -510.305867 |
| Thermal correction to Energy | 0.212208 |
| Thermal correction to Enthalpy | 0.213152 |
| Thermal correction to Gibbs energy | 0.162756 |
