| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2C(C)=CC(=C)CC12N |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.11115 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.277747 |
| InChI | InChI=1/C11H21N/c1-7-4-8(2)10-5-9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.564453 |
| Input SMILES | CC1CC2C(C)=CC(=C)CC12N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-7-4-8(2)10-5-9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11-/m1/s1 |
| Total Energy | -480.553166 |
| Entropy | 1.621700D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.552222 |
| Standard InChI Key | InChIKey=QFHRGNMYSIBDLQ-SAVGLBRCSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](C)[C@@H]2C[C@H](C)[C@]2(N)C1 |
| SMILES | C[C@@H]1C[C@@H](C)[C@H]2[C@](C1)(N)[C@H](C2)C |
| Gibbs energy | -480.600573 |
| Thermal correction to Energy | 0.289034 |
| Thermal correction to Enthalpy | 0.289979 |
| Thermal correction to Gibbs energy | 0.241627 |
