| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C=CC(=C)C1(C)C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30624 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266128 |
| InChI | InChI=1/C10H22N2/c1-7-5-6-9(11)12-8(2)10(7,3)4/h7-9,12H,5-6,11H2,1-4H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.579516 |
| Input SMILES | CC1NC(=N)C=CC(=C)C1(C)C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-5-6-9(11)12-8(2)10(7,3)4/h7-9,12H,5-6,11H2,1-4H3/t7-,8+,9-/m0/s1 |
| Total Energy | -496.568283 |
| Entropy | 1.623411D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.567339 |
| Standard InChI Key | InChIKey=YDBNWOUCNDNWAX-YIZRAAEISA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@H](N)N[C@H](C)C1(C)C |
| SMILES | N[C@@H]1CC[C@@H](C([C@H](N1)C)(C)C)C |
| Gibbs energy | -496.615741 |
| Thermal correction to Energy | 0.277361 |
| Thermal correction to Enthalpy | 0.278305 |
| Thermal correction to Gibbs energy | 0.229903 |
