Molecule SMILES: CC1(O)C(O)COC1=O
Rotational constants A, B, C (GHz): 2.30698, 1.68304, 1.23619
Dipole moment mu (Debye): 2.6814
Isotropic polarizability alpha (Bohr^3): 63.53
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1032.7626
Zero-point vibrational energy (Hartree): 0.134734
Internal energy at 0 K (Hartree): -496.140572
Internal energy at 298.15 K (Hartree): -496.131714
Enthalpy at 298.15 K (Hartree): -496.130769
Free energy at 298.15 K (Hartree): -496.173718
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1660.5218459081
Atomization energy at 298.15 K (kcal/mol): -1670.071905379
Atomization enthalpy at 298.15 K (kcal/mol): -1679.554193878
Atomization free energy at 298.15 K (kcal/mol): -1544.6692518011