| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCNC(=N)C(C=C)=C1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45699 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254979 |
| InChI | InChI=1/C9H21N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.571666 |
| Input SMILES | CC1CCNC(=N)C(C=C)=C1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-7-8(10)6(2)4-5-12-9(7)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8-,9+/m0/s1 |
| Total Energy | -512.560233 |
| Entropy | 1.650981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.559289 |
| Standard InChI Key | InChIKey=QTLIGMJGFNTNKL-UYXSQOIJSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@H](N)NCC[C@H](C)[C@@H]1N |
| SMILES | CC[C@H]1[C@H](N)NCC[C@@H]([C@@H]1N)C |
| Gibbs energy | -512.608513 |
| Thermal correction to Energy | 0.266412 |
| Thermal correction to Enthalpy | 0.267356 |
| Thermal correction to Gibbs energy | 0.218131 |
