| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(CN1N=C)C1CC1(C)C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.99008 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287076 |
| InChI | InChI=1/C10H20N2/c1-7-8(6-12(7)11-4)9-5-10(9,2)3/h7-9,11H,5-6H2,1-4H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.663798 |
| Input SMILES | CC1C(CN1N=C)C1CC1(C)C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-8(6-12(7)11-4)9-5-10(9,2)3/h7-9,11H,5-6H2,1-4H3/t7-,8+,9+/m0/s1 |
| Total Energy | -497.651331 |
| Entropy | 1.748248D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.650387 |
| Standard InChI Key | InChIKey=DEZQXNMIZPNPIJ-DJLDLDEBSA-N |
| Final Isomeric SMILES | CNN1C[C@H]([C@@H]1C)[C@H]2CC2(C)C |
| SMILES | CNN1C[C@H]([C@@H]1C)[C@H]1CC1(C)C |
| Gibbs energy | -497.702511 |
| Thermal correction to Energy | 0.299542 |
| Thermal correction to Enthalpy | 0.300486 |
| Thermal correction to Gibbs energy | 0.248362 |
