| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1(C)C1C=CC=C1 |
| mol_mass | 162.1157 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.06516 |
| basis_count | 208 |
| energy_zpve | 0.24151 |
| final_inchi | InChI=1/C10H20N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h8-9,11-12H,3-7H2,1-2H3/t8-,10+/m1/s1 |
| num_occ_orb | 44 |
| energy_at_0k | -495.436092 |
| input_smiles | CC1N=CNC1(C)C1C=CC=C1 |
| num_orbitals | 208 |
| num_virt_orb | 164 |
| final_std_inchi | InChI=1S/C10H20N2/c1-8-10(2,12-7-11-8)9-5-3-4-6-9/h8-9,11-12H,3-7H2,1-2H3/t8-,10+/m1/s1 |
| energy_thermochem | -495.425896 |
| entropy_thermochem | 1.572162D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -495.424952 |
| final_std_inchi_key | InChIKey=HERHRMUPUCNWNP-SCZZXKLOSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@]1(C)C2CCCC2 |
| final_canonical_smiles | C[C@H]1NCN[C@]1(C)C1CCCC1 |
| gibbs_energy_thermochem | -495.471826 |
| thermal_correction_to_energy | 0.251706 |
| thermal_correction_to_enthalpy | 0.25265 |
| thermal_correction_to_gibbs_energy | 0.205777 |
