Molecule SMILES: CC1OC(CO)CC1O
Rotational constants A, B, C (GHz): 2.35889, 1.28548, 1.10131
Dipole moment mu (Debye): 3.6188
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1223.4642
Zero-point vibrational energy (Hartree): 0.182143
Internal energy at 0 K (Hartree): -461.36802
Internal energy at 298.15 K (Hartree): -461.358486
Enthalpy at 298.15 K (Hartree): -461.357542
Free energy at 298.15 K (Hartree): -461.402403
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1939.2381258751
Atomization energy at 298.15 K (kcal/mol): -1951.9188277471
Atomization enthalpy at 298.15 K (kcal/mol): -1963.7737277751
Atomization free energy at 298.15 K (kcal/mol): -1797.675860529