| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=CC(=C)C3(CC3)C12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9906 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241974 |
| InChI | InChI=1/C10H18N2/c1-7-6-12-9(7)10(3-4-10)8(2)5-11-12/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.351526 |
| Input SMILES | CC1CN2N=CC(=C)C3(CC3)C12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-6-12-9(7)10(3-4-10)8(2)5-11-12/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1 |
| Total Energy | -495.341641 |
| Entropy | 1.546839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.340697 |
| Standard InChI Key | InChIKey=RNXFVNZQJZMJSW-DJLDLDEBSA-N |
| Final Isomeric SMILES | C[C@H]1CN2NC[C@@H](C)C3(CC3)[C@@H]12 |
| SMILES | C[C@H]1C[N@@]2[C@H]1C1(CC1)[C@@H](CN2)C |
| Gibbs energy | -495.386816 |
| Thermal correction to Energy | 0.251859 |
| Thermal correction to Enthalpy | 0.252803 |
| Thermal correction to Gibbs energy | 0.206684 |
