| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=C(NC=C)C(C)C1(C)N |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.99224 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.276685 |
| InChI | InChI=1/C9H21N3/c1-5-11-8-6(2)9(4,10)7(3)12-8/h6-8,11-12H,5,10H2,1-4H3/t6-,7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.751186 |
| Input SMILES | CC1N=C(NC=C)C(C)C1(C)N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H21N3/c1-5-11-8-6(2)9(4,10)7(3)12-8/h6-8,11-12H,5,10H2,1-4H3/t6-,7-,8-,9+/m1/s1 |
| Total Energy | -513.738702 |
| Entropy | 1.716619D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.737758 |
| Standard InChI Key | InChIKey=VZFFDJCLEXOXNO-BGZDPUMWSA-N |
| Final Isomeric SMILES | CCN[C@@H]1N[C@H](C)[C@@](C)(N)[C@@H]1C |
| SMILES | CCN[C@@H]1N[C@@H]([C@@]([C@@H]1C)(C)N)C |
| Gibbs energy | -513.788939 |
| Thermal correction to Energy | 0.289169 |
| Thermal correction to Enthalpy | 0.290114 |
| Thermal correction to Gibbs energy | 0.238932 |
