| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)CNCC(=C)C=C1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.17456 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255549 |
| InChI | InChI=1/C9H21N3/c1-7-3-4-8(2)12-9(10)6-11-5-7/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.566163 |
| Input SMILES | CC1NC(=N)CNCC(=C)C=C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-7-3-4-8(2)12-9(10)6-11-5-7/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9+/m1/s1 |
| Total Energy | -512.555416 |
| Entropy | 1.602381D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.554472 |
| Standard InChI Key | InChIKey=PQASYVBKCMEBFK-VGMNWLOBSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](C)N[C@H](N)CNC1 |
| SMILES | C[C@H]1CNC[C@H](N[C@H](CC1)C)N |
| Gibbs energy | -512.602247 |
| Thermal correction to Energy | 0.266296 |
| Thermal correction to Enthalpy | 0.26724 |
| Thermal correction to Gibbs energy | 0.219466 |
