| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)[NH2+]Cc1c[nH]nc1C |
| Molar mass | 182.16572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.57946 |
| Number of basis functions | 235 |
| Zero Point Vibrational Energy | 0.323276 |
| InChI | InChI=1/C10H20N3/c1-5-10(3,4)11-6-9-7-12-13-8(9)2/h7H,5-6,11H2,1-4H3,(H,12,13)/f/h12H |
| Number of occupied orbitals | 50 |
| Energy at 0K | -553.128839 |
| Input SMILES | CCC([NH2+]Cc1c[nH]nc1C)(C)C |
| Number of orbitals | 235 |
| Number of virtual orbitals | 185 |
| Standard InChI | InChI=1S/C10H20N3/c1-5-10(3,4)11-6-9-7-12-13-8(9)2/h7H,5-6,11H2,1-4H3,(H,12,13) |
| Total Energy | -553.114713 |
| Entropy | 1.924669D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -553.113769 |
| Standard InChI Key | InChIKey=QKFPXLOVAFWWLM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC(C)(C)[NH2]C[C]1[CH]N[N][C]1C |
| SMILES | CCC([NH2]C[C]1[CH][NH][N][C]1C)(C)C |
| Gibbs energy | -553.171153 |
| Thermal correction to Energy | 0.337402 |
| Thermal correction to Enthalpy | 0.338347 |
| Thermal correction to Gibbs energy | 0.280963 |
