Molecule SMILES: CC(O)C1(O)COC1
Rotational constants A, B, C (GHz): 3.17114, 1.58694, 1.5104
Dipole moment mu (Debye): 1.9914
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 940.7712
Zero-point vibrational energy (Hartree): 0.151832
Internal energy at 0 K (Hartree): -422.050536
Internal energy at 298.15 K (Hartree): -422.041831
Enthalpy at 298.15 K (Hartree): -422.040887
Free energy at 298.15 K (Hartree): -422.083474
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1644.2047293811
Atomization energy at 298.15 K (kcal/mol): -1654.739350473
Atomization enthalpy at 298.15 K (kcal/mol): -1664.815889995
Atomization free energy at 298.15 K (kcal/mol): -1524.2337937071