| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C2C3CCCC2C3C1N |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.8818 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.295011 |
| InChI | InChI=1/C10H18N2/c1-10(12)8-5-3-2-4-6(8)7(5)9(10)11/h5-9H,2-4,11-12H2,1H3/t5-,6+,7-,8+,9-,10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.711658 |
| Input SMILES | CC1(N)C2C3CCCC2C3C1N |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-10(12)8-5-3-2-4-6(8)7(5)9(10)11/h5-9H,2-4,11-12H2,1H3/t5-,6+,7-,8+,9-,10-/m1/s1 |
| Total Energy | -497.701477 |
| Entropy | 1.530337D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.700533 |
| Standard InChI Key | InChIKey=ZZRXJKKFUPWJGB-WHSUVHHGSA-N |
| Final Isomeric SMILES | C[C@]1(N)[C@H](N)C2[C@@H]3CCC[C@H]2C13 |
| SMILES | N[C@@H]1[C@@H]2[C@@H]3[C@H]([C@@]1(C)N)[C@H]2CCC3 |
| Gibbs energy | -497.74616 |
| Thermal correction to Energy | 0.305191 |
| Thermal correction to Enthalpy | 0.306136 |
| Thermal correction to Gibbs energy | 0.260508 |
