| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CCN1N1CCN=C1)C=C |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.6679 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253445 |
| InChI | InChI=1/C9H19N3/c1-3-9(2)4-6-12(9)11-7-5-10-8-11/h10H,3-8H2,1-2H3/t9-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.528127 |
| Input SMILES | CC1(CCN1N1CCN=C1)C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-9(2)4-6-12(9)11-7-5-10-8-11/h10H,3-8H2,1-2H3/t9-/m1/s1 |
| Total Energy | -512.51722 |
| Entropy | 1.634513D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.516276 |
| Standard InChI Key | InChIKey=FWEGQSUJNRZHRO-SECBINFHSA-N |
| Final Isomeric SMILES | CC[C@]1(C)CCN1N2CCNC2 |
| SMILES | CC[C@]1(C)CC[N@@]1[N@@]1CNCC1 |
| Gibbs energy | -512.565009 |
| Thermal correction to Energy | 0.264352 |
| Thermal correction to Enthalpy | 0.265296 |
| Thermal correction to Gibbs energy | 0.216563 |
