| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=NNCC(C)C=C1C=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.98951 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265163 |
| InChI | InChI=1/C10H22N2/c1-4-9-6-8(3)7-11-12-10(9)5-2/h8-12H,4-7H2,1-3H3/t8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.535861 |
| Input SMILES | CCC1=NNCC(C)C=C1C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-6-8(3)7-11-12-10(9)5-2/h8-12H,4-7H2,1-3H3/t8-,9-,10+/m0/s1 |
| Total Energy | -496.523941 |
| Entropy | 1.730505D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.522996 |
| Standard InChI Key | InChIKey=RQJDJXYHFHPFAP-LPEHRKFASA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@H](C)CNN[C@@H]1CC |
| SMILES | CC[C@H]1C[C@H](C)CNN[C@@H]1CC |
| Gibbs energy | -496.574591 |
| Thermal correction to Energy | 0.277084 |
| Thermal correction to Enthalpy | 0.278028 |
| Thermal correction to Gibbs energy | 0.226433 |
