| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2CC(=N)NC=C(C)C12 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.82653 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255336 |
| InChI | InChI=1/C9H19N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.57622 |
| Input SMILES | CC1NC2CC(=N)NC=C(C)C12 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-5-4-11-8(10)3-7-9(5)6(2)12-7/h5-9,11-12H,3-4,10H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 |
| Total Energy | -512.565429 |
| Entropy | 1.612209D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.564485 |
| Standard InChI Key | InChIKey=VDLJYLZKVFLPFQ-ZEBDFXRSSA-N |
| Final Isomeric SMILES | C[C@@H]1CN[C@@H](N)C[C@@H]2N[C@H](C)[C@H]12 |
| SMILES | N[C@@H]1NC[C@H]([C@@H]2[C@H](C1)N[C@@H]2C)C |
| Gibbs energy | -512.612553 |
| Thermal correction to Energy | 0.266127 |
| Thermal correction to Enthalpy | 0.267072 |
| Thermal correction to Gibbs energy | 0.219004 |
