| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=C(C=CC12)N(C)C |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5574 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253675 |
| InChI | InChI=1/C9H19N3/c1-7-6-12-8(7)4-5-9(10-12)11(2)3/h7-10H,4-6H2,1-3H3/t7-,8-,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.533298 |
| Input SMILES | CC1CN2N=C(C=CC12)N(C)C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-6-12-8(7)4-5-9(10-12)11(2)3/h7-10H,4-6H2,1-3H3/t7-,8-,9-/m0/s1 |
| Total Energy | -512.522339 |
| Entropy | 1.628409D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.521395 |
| Standard InChI Key | InChIKey=HNHCDKCVMBRJOR-CIUDSAMLSA-N |
| Final Isomeric SMILES | C[C@H]1CN2N[C@H](CC[C@@H]12)N(C)C |
| SMILES | CN([C@H]1CC[C@@H]2[N@](N1)C[C@@H]2C)C |
| Gibbs energy | -512.569946 |
| Thermal correction to Energy | 0.264634 |
| Thermal correction to Enthalpy | 0.265579 |
| Thermal correction to Gibbs energy | 0.217028 |
