| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C=CC(C)C1C=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.56476 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266606 |
| InChI | InChI=1/C10H22N2/c1-4-9-7(2)5-6-10(11)12-8(9)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.568789 |
| Input SMILES | CC1NC(=N)C=CC(C)C1C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-7(2)5-6-10(11)12-8(9)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10+/m1/s1 |
| Total Energy | -496.55736 |
| Entropy | 1.660037D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.556415 |
| Standard InChI Key | InChIKey=CWAZZOMOJBPOPK-KYXWUPHJSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](C)CC[C@@H](N)N[C@@H]1C |
| SMILES | CC[C@@H]1[C@H](C)CC[C@H](N[C@@H]1C)N |
| Gibbs energy | -496.605909 |
| Thermal correction to Energy | 0.278036 |
| Thermal correction to Enthalpy | 0.27898 |
| Thermal correction to Gibbs energy | 0.229486 |
