| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NN=CC=C(C)C1CN |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.41618 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.252946 |
| InChI | InChI=1/C9H21N3/c1-3-9-8(6-10)7(2)4-5-11-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.557299 |
| Input SMILES | CCC1=NN=CC=C(C)C1CN |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-9-8(6-10)7(2)4-5-11-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Total Energy | -512.54548 |
| Entropy | 1.683180D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.544536 |
| Standard InChI Key | InChIKey=UCSZBTKPNGNUSD-YIZRAAEISA-N |
| Final Isomeric SMILES | CC[C@@H]1NNCC[C@H](C)[C@H]1CN |
| SMILES | CC[C@@H]1NNCC[C@@H]([C@H]1CN)C |
| Gibbs energy | -512.59472 |
| Thermal correction to Energy | 0.264765 |
| Thermal correction to Enthalpy | 0.265709 |
| Thermal correction to Gibbs energy | 0.215524 |
