Molecule SMILES: OCC1CC11OCC=C1
Rotational constants A, B, C (GHz): 3.99402, 0.99467, 0.91109
Dipole moment mu (Debye): 2.4757
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1321.3741
Zero-point vibrational energy (Hartree): 0.158764
Internal energy at 0 K (Hartree): -423.004886
Internal energy at 298.15 K (Hartree): -422.996211
Enthalpy at 298.15 K (Hartree): -422.995267
Free energy at 298.15 K (Hartree): -423.038677
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1848.3867453461
Atomization energy at 298.15 K (kcal/mol): -1859.82999947
Atomization enthalpy at 298.15 K (kcal/mol): -1870.498907488
Atomization free energy at 298.15 K (kcal/mol): -1720.0799801161