Molecule SMILES: OC1C(O)C11CCCO1
Rotational constants A, B, C (GHz): 2.90005, 1.20506, 1.18893
Dipole moment mu (Debye): 1.0966
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1153.9944
Zero-point vibrational energy (Hartree): 0.1592
Internal energy at 0 K (Hartree): -460.1365
Internal energy at 298.15 K (Hartree): -460.127849
Enthalpy at 298.15 K (Hartree): -460.126905
Free energy at 298.15 K (Hartree): -460.169949
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1794.2998621091
Atomization energy at 298.15 K (kcal/mol): -1805.7575489401
Atomization enthalpy at 298.15 K (kcal/mol): -1816.426456958
Atomization free energy at 298.15 K (kcal/mol): -1665.522465129