| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C2C3C=CC=CC123 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5057 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.218659 |
| InChI | InChI=1/C10H18N2/c1-6-10-5-3-2-4-7(10)8(10)9(11)12-6/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.290263 |
| Input SMILES | CC1NC(=N)C2C3C=CC=CC123 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-10-5-3-2-4-7(10)8(10)9(11)12-6/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9-,10-/m1/s1 |
| Total Energy | -494.281078 |
| Entropy | 1.486903D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.280134 |
| Standard InChI Key | InChIKey=LRCWAQWIQCPHPH-JDDHQFAOSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H](N)[C@H]2[C@@H]3CCCC[C@]123 |
| SMILES | N[C@@H]1N[C@@H]([C@@]23[C@@H]1[C@@H]2CCCC3)C |
| Gibbs energy | -494.324466 |
| Thermal correction to Energy | 0.227844 |
| Thermal correction to Enthalpy | 0.228788 |
| Thermal correction to Gibbs energy | 0.184456 |
