Molecule SMILES: COC1C(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.54079, 1.22292, 1.01234
Dipole moment mu (Debye): 2.8827
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1243.0515
Zero-point vibrational energy (Hartree): 0.157187
Internal energy at 0 K (Hartree): -460.092834
Internal energy at 298.15 K (Hartree): -460.083416
Enthalpy at 298.15 K (Hartree): -460.082472
Free energy at 298.15 K (Hartree): -460.128029
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1766.8990541151
Atomization energy at 298.15 K (kcal/mol): -1777.875441543
Atomization enthalpy at 298.15 K (kcal/mol): -1788.544349561
Atomization free energy at 298.15 K (kcal/mol): -1639.217287849