| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C3NC(C)(C=C3)C2=NN1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.74979 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.205765 |
| InChI | InChI=1/C9H17N3/c1-5-7-6-3-4-9(2,10-6)8(7)12-11-5/h5-8,10-12H,3-4H2,1-2H3/t5-,6+,7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.253965 |
| Input SMILES | CC1=C2C3NC(C)(C=C3)C2=NN1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7-6-3-4-9(2,10-6)8(7)12-11-5/h5-8,10-12H,3-4H2,1-2H3/t5-,6+,7-,8-,9-/m1/s1 |
| Total Energy | -510.244531 |
| Entropy | 1.508670D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.243587 |
| Standard InChI Key | InChIKey=WMSBYNFFLJAYPE-ANZWQOBJSA-N |
| Final Isomeric SMILES | C[C@H]1NN[C@@H]2[C@H]1[C@@H]3CC[C@@]2(C)N3 |
| SMILES | C[C@H]1NN[C@@H]2[C@H]1[C@@H]1CC[C@]2(N1)C |
| Gibbs energy | -510.288568 |
| Thermal correction to Energy | 0.215199 |
| Thermal correction to Enthalpy | 0.216143 |
| Thermal correction to Gibbs energy | 0.171162 |
