| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1CCN(CC1)c2cccc(c2/C(=N/O)/N)Cl |
| Molar mass | 281.12949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.20611 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.35411 |
| InChI | InChI=1/C14H20ClN3O/c1-2-10-6-8-18(9-7-10)12-5-3-4-11(15)13(12)14(16)17-19/h3-5,10,19H,2,6-9H2,1H3,(H2,16,17)/f/h16H2/b17-14- |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1239.070884 |
| Input SMILES | CCC1CCN(CC1)c1cccc(c1/C(=N/O)/N)Cl |
| Number of orbitals | 329 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C14H20ClN3O/c1-2-10-6-8-18(9-7-10)12-5-3-4-11(15)13(12)14(16)17-19/h3-5,10,19H,2,6-9H2,1H3,(H2,16,17) |
| Total Energy | -1239.052983 |
| Entropy | 2.200805D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1239.052039 |
| Standard InChI Key | InChIKey=VEOVBAUFSLWPSU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCN(CC1)[C]2[CH][CH][CH][C](Cl)[C]2\C(N)=N\O |
| SMILES | CC[C@@H]1CC[N@](CC1)[C]1[CH][CH][CH][C]([C]1/C(=N/O)/N)Cl |
| Gibbs energy | -1239.117656 |
| Thermal correction to Energy | 0.372011 |
| Thermal correction to Enthalpy | 0.372955 |
| Thermal correction to Gibbs energy | 0.307338 |
