| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCNC(=N)C(=C)C=CC1 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.08285 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.24252 |
| InChI | InChI=1/C10H22N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.40947 |
| Input SMILES | C=C1CCNC(=N)C(=C)C=CC1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h8-10,12H,3-7,11H2,1-2H3/t8-,9-,10+/m1/s1 |
| Total Energy | -495.399054 |
| Entropy | 1.586181D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.39811 |
| Standard InChI Key | InChIKey=OECBAFCLTSPAOH-BBBLOLIVSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@@H](C)[C@@H](N)NCC1 |
| SMILES | C[C@@H]1CCC[C@H]([C@H](NCC1)N)C |
| Gibbs energy | -495.445402 |
| Thermal correction to Energy | 0.252936 |
| Thermal correction to Enthalpy | 0.25388 |
| Thermal correction to Gibbs energy | 0.206587 |
