| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)C(C)C)C)NC[C@@H]2CCC[NH+](C2)C |
| Molar mass | 265.23922 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45917 |
| Number of basis functions | 343 |
| Zero Point Vibrational Energy | 0.472261 |
| InChI | InChI=1/C15H29N4/c1-11(2)19-13(4)15(12(3)17-19)16-9-14-7-6-8-18(5)10-14/h11,14,16,18H,6-10H2,1-5H3/t14-/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -802.014803 |
| Input SMILES | C[NH+]1CCC[C@H](C1)CNc1c(C)nn(c1C)C(C)C |
| Number of orbitals | 343 |
| Number of virtual orbitals | 270 |
| Standard InChI | InChI=1S/C15H29N4/c1-11(2)19-13(4)15(12(3)17-19)16-9-14-7-6-8-18(5)10-14/h11,14,16,18H,6-10H2,1-5H3/t14-/m0/s1 |
| Total Energy | -801.994807 |
| Entropy | 2.394533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -801.993863 |
| Standard InChI Key | InChIKey=DLYSBLYZWQJUPV-AWEZNQCLSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](C)[C]1NC[C@@H]2CCC[NH](C)C2)C(C)C |
| SMILES | C[NH]1CCC[C@H](C1)CN[C]1[C]([N][N]([C]1C)C(C)C)C |
| Gibbs energy | -802.065256 |
| Thermal correction to Energy | 0.492257 |
| Thermal correction to Enthalpy | 0.493201 |
| Thermal correction to Gibbs energy | 0.421808 |
