| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CNC(=N)C=C(C)C1C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.94734 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265339 |
| InChI | InChI=1/C10H22N2/c1-7-4-5-12-10(11)6-8(2)9(7)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.564345 |
| Input SMILES | CC1C=CNC(=N)C=C(C)C1C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-4-5-12-10(11)6-8(2)9(7)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 |
| Total Energy | -496.5526 |
| Entropy | 1.674660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.551656 |
| Standard InChI Key | InChIKey=ZMWHAVRTTYWCHT-JXUBOQSCSA-N |
| Final Isomeric SMILES | C[C@H]1CCN[C@H](N)C[C@@H](C)[C@H]1C |
| SMILES | N[C@H]1NCC[C@@H]([C@@H]([C@@H](C1)C)C)C |
| Gibbs energy | -496.601586 |
| Thermal correction to Energy | 0.277083 |
| Thermal correction to Enthalpy | 0.278028 |
| Thermal correction to Gibbs energy | 0.228098 |
