| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2(C)C2CC12N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.11634 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255401 |
| InChI | InChI=1/C9H17N3/c1-5-7-8(2,4-11-12-7)6-3-9(5,6)10/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7+,8-,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.558129 |
| Input SMILES | CC1C2NN=CC2(C)C2CC12N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7-8(2,4-11-12-7)6-3-9(5,6)10/h5-7,11-12H,3-4,10H2,1-2H3/t5-,6+,7+,8-,9+/m0/s1 |
| Total Energy | -512.54793 |
| Entropy | 1.537817D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.546986 |
| Standard InChI Key | InChIKey=FJECFAXDVZWWGE-JTPBWFLFSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@@]2(C)[C@H]3C[C@@]13N |
| SMILES | C[C@H]1[C@H]2NNC[C@]2([C@@H]2[C@@]1(N)C2)C |
| Gibbs energy | -512.592836 |
| Thermal correction to Energy | 0.2656 |
| Thermal correction to Enthalpy | 0.266544 |
| Thermal correction to Gibbs energy | 0.220693 |
