| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)C=CC2C3CC3C=NN12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.17374 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.24152 |
| InChI | InChI=1/C10H18N2/c1-10(2)4-3-9-8-5-7(8)6-11-12(9)10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.386805 |
| Input SMILES | CC1(C)C=CC2C3CC3C=NN12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-10(2)4-3-9-8-5-7(8)6-11-12(9)10/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1 |
| Total Energy | -495.377171 |
| Entropy | 1.511420D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.376227 |
| Standard InChI Key | InChIKey=JJBXSPFJJBEHSL-XHNCKOQMSA-N |
| Final Isomeric SMILES | CC1(C)CC[C@@H]2[C@H]3C[C@H]3CNN12 |
| SMILES | CC1(C)CC[C@H]2[N@]1NC[C@H]1[C@@H]2C1 |
| Gibbs energy | -495.42129 |
| Thermal correction to Energy | 0.251154 |
| Thermal correction to Enthalpy | 0.252098 |
| Thermal correction to Gibbs energy | 0.207034 |
