| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCNC(=N)C(C)=CC1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6287 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255441 |
| InChI | InChI=1/C9H21N3/c1-6-3-4-12-9(11)7(2)5-8(6)10/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.569179 |
| Input SMILES | CC1=CCNC(=N)C(C)=CC1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-6-3-4-12-9(11)7(2)5-8(6)10/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9+/m0/s1 |
| Total Energy | -512.557888 |
| Entropy | 1.631695D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.556944 |
| Standard InChI Key | InChIKey=RQZULXDXRVAPNY-JQCXWYLXSA-N |
| Final Isomeric SMILES | C[C@H]1CCN[C@@H](N)[C@H](C)C[C@H]1N |
| SMILES | C[C@H]1CCN[C@H]([C@@H](C[C@H]1N)C)N |
| Gibbs energy | -512.605593 |
| Thermal correction to Energy | 0.266733 |
| Thermal correction to Enthalpy | 0.267677 |
| Thermal correction to Gibbs energy | 0.219028 |
