Molecule SMILES: CC1OC(CO)C1(C)O
Rotational constants A, B, C (GHz): 2.18614, 1.25373, 1.03173
Dipole moment mu (Debye): 3.6162
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1280.2705
Zero-point vibrational energy (Hartree): 0.179728
Internal energy at 0 K (Hartree): -461.345108
Internal energy at 298.15 K (Hartree): -461.334828
Enthalpy at 298.15 K (Hartree): -461.333884
Free energy at 298.15 K (Hartree): -461.380407
Heat capacity at 298.15 K (cal/mol K): 38.07
Atomization energy at 0 K (kcal/mol): -1924.8606396671
Atomization energy at 298.15 K (kcal/mol): -1937.073219825
Atomization enthalpy at 298.15 K (kcal/mol): -1948.928119853
Atomization free energy at 298.15 K (kcal/mol): -1783.8731725651