Molecule SMILES: OC(C=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.49471, 1.32978, 1.04032
Dipole moment mu (Debye): 2.7223
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1154.632
Zero-point vibrational energy (Hartree): 0.132563
Internal energy at 0 K (Hartree): -496.075803
Internal energy at 298.15 K (Hartree): -496.066555
Enthalpy at 298.15 K (Hartree): -496.065611
Free energy at 298.15 K (Hartree): -496.109801
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1619.8787154871
Atomization energy at 298.15 K (kcal/mol): -1629.184046448
Atomization enthalpy at 298.15 K (kcal/mol): -1638.666962456
Atomization free energy at 298.15 K (kcal/mol): -1504.560759048