Molecule SMILES: OC1C(O)C11CCO1
Rotational constants A, B, C (GHz): 3.49497, 1.6415, 1.50204
Dipole moment mu (Debye): 1.7347
Isotropic polarizability alpha (Bohr^3): 60.77
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 897.7634
Zero-point vibrational energy (Hartree): 0.129195
Internal energy at 0 K (Hartree): -420.817636
Internal energy at 298.15 K (Hartree): -420.809733
Enthalpy at 298.15 K (Hartree): -420.808789
Free energy at 298.15 K (Hartree): -420.849951
Heat capacity at 298.15 K (cal/mol K): 29.129
Atomization energy at 0 K (kcal/mol): -1498.4005031951
Atomization energy at 298.15 K (kcal/mol): -1507.661281017
Atomization enthalpy at 298.15 K (kcal/mol): -1516.551828529
Atomization free energy at 298.15 K (kcal/mol): -1391.409591186