Molecule SMILES: OC1C(O)C11COC1
Rotational constants A, B, C (GHz): 3.5244, 1.58839, 1.46445
Dipole moment mu (Debye): 3.2344
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 907.0374
Zero-point vibrational energy (Hartree): 0.129528
Internal energy at 0 K (Hartree): -420.814289
Internal energy at 298.15 K (Hartree): -420.80647
Enthalpy at 298.15 K (Hartree): -420.805526
Free energy at 298.15 K (Hartree): -420.846511
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1496.300230572
Atomization energy at 298.15 K (kcal/mol): -1505.61371915
Atomization enthalpy at 298.15 K (kcal/mol): -1514.504266662
Atomization free energy at 298.15 K (kcal/mol): -1389.250960226