| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N=C1C=CC(C)=C1 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72065 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.237617 |
| InChI | InChI=1/C10H20N2/c1-7-4-5-10(6-7)11-12-8(2)9(12)3/h7-11H,4-6H2,1-3H3/t7-,8-,9+,10-,12?/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.382386 |
| Input SMILES | CC1C(C)N1N=C1C=CC(C)=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-4-5-10(6-7)11-12-8(2)9(12)3/h7-11H,4-6H2,1-3H3/t7-,8-,9+,10-,12?/m1/s1 |
| Total Energy | -495.370644 |
| Entropy | 1.721348D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.3697 |
| Standard InChI Key | InChIKey=LYJSYEZRCYQLOW-BGNLRFAXSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](C1)NN2[C@H](C)[C@@H]2C |
| SMILES | C[C@@H]1CC[C@H](C1)NN1[C@H]([C@H]1C)C |
| Gibbs energy | -495.421022 |
| Thermal correction to Energy | 0.24936 |
| Thermal correction to Enthalpy | 0.250304 |
| Thermal correction to Gibbs energy | 0.198981 |
