| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CN(C1C)C1(C)CCC1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.95252 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290484 |
| InChI | InChI=1/C10H20N2/c1-8-9(2)12(7-11-8)10(3)5-4-6-10/h8-9,11H,4-7H2,1-3H3/t8-,9+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.727289 |
| Input SMILES | CC1N=CN(C1C)C1(C)CCC1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-9(2)12(7-11-8)10(3)5-4-6-10/h8-9,11H,4-7H2,1-3H3/t8-,9+/m1/s1 |
| Total Energy | -497.715931 |
| Entropy | 1.648600D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.714987 |
| Standard InChI Key | InChIKey=VKXBBOALKJMBSV-BDAKNGLRSA-N |
| Final Isomeric SMILES | C[C@H]1NCN([C@H]1C)C2(C)CCC2 |
| SMILES | C[C@H]1NC[N@@]([C@H]1C)C1(C)CCC1 |
| Gibbs energy | -497.76414 |
| Thermal correction to Energy | 0.301841 |
| Thermal correction to Enthalpy | 0.302786 |
| Thermal correction to Gibbs energy | 0.253633 |
