| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CN2N=CC(CC#C)=C2C1 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00584 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190396 |
| InChI | InChI=1/C10H20N2/c1-3-4-9-6-11-12-7-8(2)5-10(9)12/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.09663 |
| Input SMILES | CC1=CN2N=CC(CC#C)=C2C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H20N2/c1-3-4-9-6-11-12-7-8(2)5-10(9)12/h8-11H,3-7H2,1-2H3/t8-,9+,10-/m0/s1 |
| Total Energy | -493.086492 |
| Entropy | 1.609324D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.085548 |
| Standard InChI Key | InChIKey=AVCMVNZTDYWHBD-AEJSXWLSSA-N |
| Final Isomeric SMILES | CCC[C@@H]1CNN2C[C@@H](C)C[C@@H]12 |
| SMILES | CCC[C@@H]1CN[N@@]2[C@H]1C[C@@H](C2)C |
| Gibbs energy | -493.13353 |
| Thermal correction to Energy | 0.200534 |
| Thermal correction to Enthalpy | 0.201478 |
| Thermal correction to Gibbs energy | 0.153496 |
