Molecule SMILES: C(CCO)CC(=O)CO
Rotational constants A, B, C (GHz): 7.1119, 0.45781, 0.43652
Dipole moment mu (Debye): 2.4888
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2419.5749
Zero-point vibrational energy (Hartree): 0.178665
Internal energy at 0 K (Hartree): -461.365622
Internal energy at 298.15 K (Hartree): -461.354146
Enthalpy at 298.15 K (Hartree): -461.353201
Free energy at 298.15 K (Hartree): -461.404538
Heat capacity at 298.15 K (cal/mol K): 38.608
Atomization energy at 0 K (kcal/mol): -1937.7333592931
Atomization energy at 298.15 K (kcal/mol): -1949.195438687
Atomization enthalpy at 298.15 K (kcal/mol): -1961.049711206
Atomization free energy at 298.15 K (kcal/mol): -1799.0155922441