| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C)CCC2C1C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.42844 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291313 |
| InChI | InChI=1/C10H20N2/c1-7-6-12-10(9(7)3)5-4-8(2)11-12/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.731222 |
| Input SMILES | CC1CN2N=C(C)CCC2C1C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-6-12-10(9(7)3)5-4-8(2)11-12/h7-11H,4-6H2,1-3H3/t7-,8+,9-,10+/m0/s1 |
| Total Energy | -497.719978 |
| Entropy | 1.647258D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.719034 |
| Standard InChI Key | InChIKey=FJYVUQGRNMODEB-QCLAVDOMSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](C)CN2N1 |
| SMILES | C[C@@H]1CC[C@H]2[N@@](N1)C[C@@H]([C@@H]2C)C |
| Gibbs energy | -497.768147 |
| Thermal correction to Energy | 0.302557 |
| Thermal correction to Enthalpy | 0.303501 |
| Thermal correction to Gibbs energy | 0.254389 |
