Molecule SMILES: CC(C)(O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.1476, 1.46418, 1.21745
Dipole moment mu (Debye): 1.5425
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1155.0065
Zero-point vibrational energy (Hartree): 0.178542
Internal energy at 0 K (Hartree): -461.340221
Internal energy at 298.15 K (Hartree): -461.329824
Enthalpy at 298.15 K (Hartree): -461.32888
Free energy at 298.15 K (Hartree): -461.374459
Heat capacity at 298.15 K (cal/mol K): 40.297
Atomization energy at 0 K (kcal/mol): -1921.7940031841
Atomization energy at 298.15 K (kcal/mol): -1933.933164789
Atomization enthalpy at 298.15 K (kcal/mol): -1945.7880648171
Atomization free energy at 298.15 K (kcal/mol): -1780.1407490331