| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(NC=N)C=CCC1=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66651 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.240968 |
| InChI | InChI=1/C10H22N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.413904 |
| Input SMILES | CC1C=C(NC=N)C=CCC1=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-3-5-10(12-7-11)6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10+/m1/s1 |
| Total Energy | -495.402776 |
| Entropy | 1.653463D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.401832 |
| Standard InChI Key | InChIKey=KBRPHYPAWWEHDR-UTLUCORTSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@@H](C[C@@H]1C)NCN |
| SMILES | NCN[C@H]1CCC[C@H]([C@H](C1)C)C |
| Gibbs energy | -495.45113 |
| Thermal correction to Energy | 0.252096 |
| Thermal correction to Enthalpy | 0.25304 |
| Thermal correction to Gibbs energy | 0.203741 |
