Molecule SMILES: CC(CCO)C(O)CO
Rotational constants A, B, C (GHz): 3.46578, 0.65434, 0.62599
Dipole moment mu (Debye): 3.4948
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1857.3939
Zero-point vibrational energy (Hartree): 0.203363
Internal energy at 0 K (Hartree): -462.549792
Internal energy at 298.15 K (Hartree): -462.538371
Enthalpy at 298.15 K (Hartree): -462.537427
Free energy at 298.15 K (Hartree): -462.587071
Heat capacity at 298.15 K (cal/mol K): 40.873
Atomization energy at 0 K (kcal/mol): -2052.9590719091
Atomization energy at 298.15 K (kcal/mol): -2066.232769786
Atomization enthalpy at 298.15 K (kcal/mol): -2079.273661824
Atomization free energy at 298.15 K (kcal/mol): -1899.843110855