| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC(CC1)N(C)C(=O)c2ccc(nc2)NN |
| Molar mass | 262.17936 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.78026 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.383932 |
| InChI | InChI=1/C14H22N4O/c1-10-3-6-12(7-4-10)18(2)14(19)11-5-8-13(17-15)16-9-11/h5,8-10,12H,3-4,6-7,15H2,1-2H3,(H,16,17)/t10-,12-/f/h17H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -835.217277 |
| Input SMILES | NNc1ccc(cn1)C(=O)N(C1CCC(CC1)C)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C14H22N4O/c1-10-3-6-12(7-4-10)18(2)14(19)11-5-8-13(17-15)16-9-11/h5,8-10,12H,3-4,6-7,15H2,1-2H3,(H,16,17)/t10-,12- |
| Total Energy | -835.199513 |
| Entropy | 2.181285D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -835.198568 |
| Standard InChI Key | InChIKey=GRZLELPCXBZSPY-UMSPYCQHSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)N(C)C(=O)[C]2[CH][CH][C]([N][CH]2)NN |
| SMILES | NN[C]1[CH][CH][C]([CH][N]1)C(=O)N([C@@H]1CC[C@H](CC1)C)C |
| Gibbs energy | -835.263603 |
| Thermal correction to Energy | 0.401697 |
| Thermal correction to Enthalpy | 0.402641 |
| Thermal correction to Gibbs energy | 0.337606 |
