Molecule SMILES: CC(C)(O)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.83501, 1.15081, 1.0496
Dipole moment mu (Debye): 2.127
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1261.5777
Zero-point vibrational energy (Hartree): 0.179695
Internal energy at 0 K (Hartree): -461.340634
Internal energy at 298.15 K (Hartree): -461.330572
Enthalpy at 298.15 K (Hartree): -461.329627
Free energy at 298.15 K (Hartree): -461.375414
Heat capacity at 298.15 K (cal/mol K): 37.998
Atomization energy at 0 K (kcal/mol): -1922.0531644011
Atomization energy at 298.15 K (kcal/mol): -1934.402541521
Atomization enthalpy at 298.15 K (kcal/mol): -1946.25681404
Atomization free energy at 298.15 K (kcal/mol): -1780.7400201281