| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC(CC=C)C1(C)C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.81157 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.289931 |
| InChI | InChI=1/C10H22N2/c1-5-6-9-10(3,4)8(2)11-7-12-9/h8-9,11-12H,5-7H2,1-4H3/t8-,9+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.730862 |
| Input SMILES | CC1N=CNC(CC=C)C1(C)C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-6-9-10(3,4)8(2)11-7-12-9/h8-9,11-12H,5-7H2,1-4H3/t8-,9+/m1/s1 |
| Total Energy | -497.718818 |
| Entropy | 1.690558D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.717873 |
| Standard InChI Key | InChIKey=YVCXWUVGQUATIX-BDAKNGLRSA-N |
| Final Isomeric SMILES | CCC[C@@H]1NCN[C@H](C)C1(C)C |
| SMILES | CCC[C@@H]1NCN[C@@H](C1(C)C)C |
| Gibbs energy | -497.768277 |
| Thermal correction to Energy | 0.301975 |
| Thermal correction to Enthalpy | 0.302919 |
| Thermal correction to Gibbs energy | 0.252515 |
