| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2C(C=CC#C)C2(N)C1 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.09836 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25153 |
| InChI | InChI=1/C11H21N/c1-3-4-5-9-10-6-8(2)7-11(9,10)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.364054 |
| Input SMILES | CC1CC2C(C=CC#C)C2(N)C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-4-5-9-10-6-8(2)7-11(9,10)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
| Total Energy | -479.352392 |
| Entropy | 1.685158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.351448 |
| Standard InChI Key | InChIKey=PCRZILLWOIUXOX-LNFKQOIKSA-N |
| Final Isomeric SMILES | CCCC[C@@H]1[C@H]2C[C@H](C)C[C@@]12N |
| SMILES | CCCC[C@@H]1[C@@H]2[C@@]1(N)C[C@H](C2)C |
| Gibbs energy | -479.401691 |
| Thermal correction to Energy | 0.263192 |
| Thermal correction to Enthalpy | 0.264136 |
| Thermal correction to Gibbs energy | 0.213893 |
