| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1C(=C)C=CC1=N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56065 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.226439 |
| InChI | InChI=1/C9H19N3/c1-7-4-5-8(10)12(7)11-6-9(11,2)3/h7-8H,4-6,10H2,1-3H3/t7-,8+,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.383256 |
| Input SMILES | CC1(C)CN1N1C(=C)C=CC1=N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-4-5-8(10)12(7)11-6-9(11,2)3/h7-8H,4-6,10H2,1-3H3/t7-,8+,11+/m0/s1 |
| Total Energy | -511.372377 |
| Entropy | 1.621365D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.371433 |
| Standard InChI Key | InChIKey=CVKRSEHJYZERNQ-VAOFZXAKSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H](N)N1N2CC2(C)C |
| SMILES | C[C@H]1CC[C@@H]([N@]1[N@@]1CC1(C)C)N |
| Gibbs energy | -511.419774 |
| Thermal correction to Energy | 0.237318 |
| Thermal correction to Enthalpy | 0.238262 |
| Thermal correction to Gibbs energy | 0.189921 |
