Molecule SMILES: OC1C2C3CCCC2C13
Rotational constants A, B, C (GHz): 3.74759, 1.3299, 1.14811
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1123.664
Zero-point vibrational energy (Hartree): 0.185659
Internal energy at 0 K (Hartree): -387.055861
Internal energy at 298.15 K (Hartree): -387.048427
Enthalpy at 298.15 K (Hartree): -387.047483
Free energy at 298.15 K (Hartree): -387.087289
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -2016.70724947
Atomization energy at 298.15 K (kcal/mol): -2030.7069752601
Atomization enthalpy at 298.15 K (kcal/mol): -2042.561875288
Atomization free energy at 298.15 K (kcal/mol): -1873.802742373