Molecule SMILES: CC1OC(=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.38755, 1.59406, 1.21693
Dipole moment mu (Debye): 1.878
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1048.7451
Zero-point vibrational energy (Hartree): 0.135467
Internal energy at 0 K (Hartree): -496.139164
Internal energy at 298.15 K (Hartree): -496.130432
Enthalpy at 298.15 K (Hartree): -496.129488
Free energy at 298.15 K (Hartree): -496.172449
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1659.6383132361
Atomization energy at 298.15 K (kcal/mol): -1669.267438841
Atomization enthalpy at 298.15 K (kcal/mol): -1678.750354849
Atomization free energy at 298.15 K (kcal/mol): -1543.87294288