Molecule SMILES: OC1CC11OC(=O)C1O
Rotational constants A, B, C (GHz): 2.72048, 1.32981, 1.12747
Dipole moment mu (Debye): 3.0405
Isotropic polarizability alpha (Bohr^3): 62.16
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1092.47
Zero-point vibrational energy (Hartree): 0.109975
Internal energy at 0 K (Hartree): -494.88399
Internal energy at 298.15 K (Hartree): -494.875279
Enthalpy at 298.15 K (Hartree): -494.874335
Free energy at 298.15 K (Hartree): -494.91756
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1499.8569515841
Atomization energy at 298.15 K (kcal/mol): -1507.72214939
Atomization enthalpy at 298.15 K (kcal/mol): -1516.019073388
Atomization free energy at 298.15 K (kcal/mol): -1397.641383065