| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(NC=N)C=CCC1=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.97674 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266223 |
| 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-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.571024 |
| Input SMILES | CC1CC(NC=N)C=CCC1=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| 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-/m0/s1 |
| Total Energy | -496.559558 |
| Entropy | 1.693007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.558614 |
| Standard InChI Key | InChIKey=KBRPHYPAWWEHDR-GUBZILKMSA-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 | -496.609091 |
| Thermal correction to Energy | 0.277689 |
| Thermal correction to Enthalpy | 0.278633 |
| Thermal correction to Gibbs energy | 0.228156 |
