| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1NC1=NCC=CC1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.0347 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.251855 |
| InChI | InChI=1/C9H19N3/c1-9(2)7-12(9)11-8-5-3-4-6-10-8/h8,10-11H,3-7H2,1-2H3/t8-,12?/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.533001 |
| Input SMILES | CC1(C)CN1NC1=NCC=CC1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-9(2)7-12(9)11-8-5-3-4-6-10-8/h8,10-11H,3-7H2,1-2H3/t8-,12?/m1/s1 |
| Total Energy | -512.521531 |
| Entropy | 1.692202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.520587 |
| Standard InChI Key | InChIKey=YOYHRAFQRKORPP-SZSXPDSJSA-N |
| Final Isomeric SMILES | CC1(C)CN1N[C@@H]2CCCCN2 |
| SMILES | CC1(C)CN1N[C@@H]1CCCCN1 |
| Gibbs energy | -512.57104 |
| Thermal correction to Energy | 0.263324 |
| Thermal correction to Enthalpy | 0.264269 |
| Thermal correction to Gibbs energy | 0.213815 |
