| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1NN=C(C)C=CC1(C)C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00502 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.289646 |
| InChI | InChI=1/C10H22N2/c1-5-9-10(3,4)7-6-8(2)11-12-9/h8-9,11-12H,5-7H2,1-4H3/t8-,9-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.707387 |
| Input SMILES | CCC1NN=C(C)C=CC1(C)C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-9-10(3,4)7-6-8(2)11-12-9/h8-9,11-12H,5-7H2,1-4H3/t8-,9-/m1/s1 |
| Total Energy | -497.695354 |
| Entropy | 1.675130D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.69441 |
| Standard InChI Key | InChIKey=NWOANSDWANIQEQ-RKDXNWHRSA-N |
| Final Isomeric SMILES | CC[C@H]1NN[C@H](C)CCC1(C)C |
| SMILES | CC[C@H]1NN[C@@H](CCC1(C)C)C |
| Gibbs energy | -497.744354 |
| Thermal correction to Energy | 0.301679 |
| Thermal correction to Enthalpy | 0.302624 |
| Thermal correction to Gibbs energy | 0.252679 |
