| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2=NN=CC22CCC1(C)C2 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.31306 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.243055 |
| InChI | InChI=1/C10H18N2/c1-7-8-10(6-11-12-8)4-3-9(7,2)5-10/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.421856 |
| Input SMILES | CC1C2=NN=CC22CCC1(C)C2 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-8-10(6-11-12-8)4-3-9(7,2)5-10/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 |
| Total Energy | -495.412453 |
| Entropy | 1.491162D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.411508 |
| Standard InChI Key | InChIKey=ULENEVAMSFQQID-QEYWKRMJSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H]2NNC[C@@]23CC[C@]1(C)C3 |
| SMILES | C[C@H]1[C@@H]2NNC[C@@]32C[C@@]1(C)CC3 |
| Gibbs energy | -495.455967 |
| Thermal correction to Energy | 0.252458 |
| Thermal correction to Enthalpy | 0.253402 |
| Thermal correction to Gibbs energy | 0.208943 |
