| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2CC(=C)C(=C)C2(N)C1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00965 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.278661 |
| InChI | InChI=1/C11H21N/c1-7-4-10-5-8(2)9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.576576 |
| Input SMILES | CC1CC2CC(=C)C(=C)C2(N)C1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-7-4-10-5-8(2)9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
| Total Energy | -480.565642 |
| Entropy | 1.627100D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.564698 |
| Standard InChI Key | InChIKey=RNAJGLWKRAGDAN-FBDQPXRJSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H]2C[C@H](C)[C@@H](C)[C@]2(N)C1 |
| SMILES | C[C@H]1C[C@H]2[C@](C1)(N)[C@@H]([C@H](C2)C)C |
| Gibbs energy | -480.61321 |
| Thermal correction to Energy | 0.289595 |
| Thermal correction to Enthalpy | 0.290539 |
| Thermal correction to Gibbs energy | 0.242027 |
