| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C2C3CC(C3)C12C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.95634 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.269112 |
| InChI | InChI=1/C10H18N2/c1-5-10(2)7-3-6(4-7)8(10)9(11)12-5/h5-9,12H,3-4,11H2,1-2H3/t5-,6-,7+,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.581158 |
| Input SMILES | CC1NC(=N)C2C3CC(C3)C12C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-5-10(2)7-3-6(4-7)8(10)9(11)12-5/h5-9,12H,3-4,11H2,1-2H3/t5-,6-,7+,8-,9-,10-/m1/s1 |
| Total Energy | -496.57151 |
| Entropy | 1.506088D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.570566 |
| Standard InChI Key | InChIKey=MUELKOCLPZMIAA-TYKPCOJTSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H](N)[C@H]2C3CC(C3)[C@@]12C |
| SMILES | N[C@@H]1N[C@@H]([C@]2([C@@H]1[C@@H]1C[C@H]2C1)C)C |
| Gibbs energy | -496.61547 |
| Thermal correction to Energy | 0.27876 |
| Thermal correction to Enthalpy | 0.279704 |
| Thermal correction to Gibbs energy | 0.2348 |
