| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCNC(=N)C(C)CC1C |
| Molar mass | 168.16265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.85349 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.31698 |
| InChI | InChI=1/C10H22N2/c1-7-4-5-12-10(11)9(3)6-8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -498.88988 |
| Input SMILES | CC1CCNC(=N)C(C)CC1C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 173 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-4-5-12-10(11)9(3)6-8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10-/m0/s1 |
| Total Energy | -498.877912 |
| Entropy | 1.664330D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -498.876968 |
| Standard InChI Key | InChIKey=ZPSZJXWMOCZYGP-JXUBOQSCSA-N |
| Final Isomeric SMILES | C[C@H]1CCN[C@H](N)[C@@H](C)C[C@H]1C |
| SMILES | C[C@H]1CCN[C@@H]([C@H](C[C@H]1C)C)N |
| Gibbs energy | -498.92659 |
| Thermal correction to Energy | 0.328948 |
| Thermal correction to Enthalpy | 0.329893 |
| Thermal correction to Gibbs energy | 0.28027 |
