| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C=CC(=C1)C#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.45618 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.213804 |
| InChI | InChI=1/C10H20N2/c1-4-10-5-6-11(7-10)12-8(2)9(12)3/h8-10H,4-7H2,1-3H3/t8-,9+,10-,12-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.183861 |
| Input SMILES | CC1C(C)N1N1C=CC(=C1)C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-10-5-6-11(7-10)12-8(2)9(12)3/h8-10H,4-7H2,1-3H3/t8-,9+,10-,12-/m0/s1 |
| Total Energy | -494.173087 |
| Entropy | 1.622807D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.172143 |
| Standard InChI Key | InChIKey=ACQFTQJWXZXJFD-WYFGTUCQSA-N |
| Final Isomeric SMILES | CC[C@H]1CCN(C1)N2[C@@H](C)[C@H]2C |
| SMILES | CC[C@H]1CC[N@@](C1)[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -494.220527 |
| Thermal correction to Energy | 0.224578 |
| Thermal correction to Enthalpy | 0.225522 |
| Thermal correction to Gibbs energy | 0.177138 |
