| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C=C)C3CC23C1 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6325 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241311 |
| InChI | InChI=1/C10H18N2/c1-3-9-8-5-10(8)4-7(2)6-12(10)11-9/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.393885 |
| Input SMILES | CC1CN2N=C(C=C)C3CC23C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-3-9-8-5-10(8)4-7(2)6-12(10)11-9/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1 |
| Total Energy | -495.383795 |
| Entropy | 1.573436D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.38285 |
| Standard InChI Key | InChIKey=JZSRZJKWMWCGJX-ZYUZMQFOSA-N |
| Final Isomeric SMILES | CC[C@H]1NN2C[C@H](C)C[C@]23C[C@H]13 |
| SMILES | CC[C@H]1N[N@@]2[C@]3([C@@H]1C3)C[C@H](C2)C |
| Gibbs energy | -495.429762 |
| Thermal correction to Energy | 0.251402 |
| Thermal correction to Enthalpy | 0.252346 |
| Thermal correction to Gibbs energy | 0.205434 |
