Molecule SMILES: CC1OC1CC(O)CO
Rotational constants A, B, C (GHz): 3.64015, 0.82586, 0.79832
Dipole moment mu (Debye): 3.7308
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1523.0868
Zero-point vibrational energy (Hartree): 0.181243
Internal energy at 0 K (Hartree): -461.341967
Internal energy at 298.15 K (Hartree): -461.332112
Enthalpy at 298.15 K (Hartree): -461.331168
Free energy at 298.15 K (Hartree): -461.3772
Heat capacity at 298.15 K (cal/mol K): 36.579
Atomization energy at 0 K (kcal/mol): -1922.8896338981
Atomization energy at 298.15 K (kcal/mol): -1935.3689053811
Atomization enthalpy at 298.15 K (kcal/mol): -1947.223805409
Atomization free energy at 298.15 K (kcal/mol): -1781.8607512021