Molecule SMILES: CC1OCC(CO)C1O
Rotational constants A, B, C (GHz): 3.27964, 1.08211, 0.90736
Dipole moment mu (Debye): 2.471
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1333.9956
Zero-point vibrational energy (Hartree): 0.181776
Internal energy at 0 K (Hartree): -461.360105
Internal energy at 298.15 K (Hartree): -461.350248
Enthalpy at 298.15 K (Hartree): -461.349304
Free energy at 298.15 K (Hartree): -461.394931
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -1934.2713921401
Atomization energy at 298.15 K (kcal/mol): -1946.7494086051
Atomization enthalpy at 298.15 K (kcal/mol): -1958.6043086331
Atomization free energy at 298.15 K (kcal/mol): -1792.987113281