| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1cccc2c1NC[C@H](C2)C3CCCCC3 |
| Molar mass | 257.21435 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86679 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.448081 |
| InChI | InChI=1/C18H27N/c1-13(2)17-10-6-9-15-11-16(12-19-18(15)17)14-7-4-3-5-8-14/h6,9-10,13-14,16,19H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -751.368559 |
| Input SMILES | CC(c1cccc2c1NC[C@H](C2)C1CCCCC1)C |
| Number of orbitals | 339 |
| Number of virtual orbitals | 268 |
| Standard InChI | InChI=1S/C18H27N/c1-13(2)17-10-6-9-15-11-16(12-19-18(15)17)14-7-4-3-5-8-14/h6,9-10,13-14,16,19H,3-5,7-8,11-12H2,1-2H3/t16-/m0/s1 |
| Total Energy | -751.351578 |
| Entropy | 2.121482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -751.350634 |
| Standard InChI Key | InChIKey=LPQHJWPOXZLETA-INIZCTEOSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][C]2C[C@@H](CN[C]12)C3CCCCC3 |
| SMILES | CC([C]1[CH][CH][CH][C]2[C]1NC[C@H](C2)C1CCCCC1)C |
| Gibbs energy | -751.413886 |
| Thermal correction to Energy | 0.465062 |
| Thermal correction to Enthalpy | 0.466006 |
| Thermal correction to Gibbs energy | 0.402754 |
