Molecule SMILES: OCC(=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.95811, 1.06934, 0.8982
Dipole moment mu (Debye): 2.5272
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1297.848
Zero-point vibrational energy (Hartree): 0.133012
Internal energy at 0 K (Hartree): -496.078239
Internal energy at 298.15 K (Hartree): -496.068825
Enthalpy at 298.15 K (Hartree): -496.067881
Free energy at 298.15 K (Hartree): -496.113635
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -1621.4073274111
Atomization energy at 298.15 K (kcal/mol): -1630.608491878
Atomization enthalpy at 298.15 K (kcal/mol): -1640.091407886
Atomization free energy at 298.15 K (kcal/mol): -1506.966628554