| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(C(C)C)C(=O)c1ccc(c(c1)N)N(C)C |
| Molar mass | 263.19976 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44311 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.416261 |
| InChI | InChI=1/C15H25N3O/c1-6-9-18(11(2)3)15(19)12-7-8-14(17(4)5)13(16)10-12/h7-8,10-11H,6,9,16H2,1-5H3 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -820.363536 |
| Input SMILES | CCCN(C(=O)c1ccc(c(c1)N)N(C)C)C(C)C |
| Number of orbitals | 335 |
| Number of virtual orbitals | 263 |
| Standard InChI | InChI=1S/C15H25N3O/c1-6-9-18(11(2)3)15(19)12-7-8-14(17(4)5)13(16)10-12/h7-8,10-11H,6,9,16H2,1-5H3 |
| Total Energy | -820.343602 |
| Entropy | 2.336140D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -820.342657 |
| Standard InChI Key | InChIKey=OCWJDASVBSBREF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN(C(C)C)C(=O)[C]1[CH][CH][C]([C](N)[CH]1)N(C)C |
| SMILES | CCCN(C(=O)[C]1[CH][CH][C]([C]([CH]1)N)N(C)C)C(C)C |
| Gibbs energy | -820.412309 |
| Thermal correction to Energy | 0.436196 |
| Thermal correction to Enthalpy | 0.43714 |
| Thermal correction to Gibbs energy | 0.367488 |
