| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C2CC2(C#C)C2C=NNC12 |
| Molar mass | 158.0844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.53864 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192347 |
| InChI | InChI=1/C10H18N2/c1-3-10-4-7(10)6(2)9-8(10)5-11-12-9/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -493.04517 |
| Input SMILES | C=C1C2CC2(C#C)C2C=NNC12 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 158 |
| Standard InChI | InChI=1S/C10H18N2/c1-3-10-4-7(10)6(2)9-8(10)5-11-12-9/h6-9,11-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m0/s1 |
| Total Energy | -493.036198 |
| Entropy | 1.486567D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -493.035254 |
| Standard InChI Key | InChIKey=FQTHTSRYJLSGSS-WYCDGMCDSA-N |
| Final Isomeric SMILES | CC[C@]12C[C@H]1[C@H](C)[C@@H]3NNC[C@H]23 |
| SMILES | CC[C@@]12C[C@H]2[C@@H]([C@H]2[C@@H]1CNN2)C |
| Gibbs energy | -493.079576 |
| Thermal correction to Energy | 0.201318 |
| Thermal correction to Enthalpy | 0.202262 |
| Thermal correction to Gibbs energy | 0.15794 |
