Molecule SMILES: CCC(C)(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.82915, 0.96784, 0.9277
Dipole moment mu (Debye): 3.9387
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1406.8501
Zero-point vibrational energy (Hartree): 0.178121
Internal energy at 0 K (Hartree): -461.382831
Internal energy at 298.15 K (Hartree): -461.371759
Enthalpy at 298.15 K (Hartree): -461.370815
Free energy at 298.15 K (Hartree): -461.419222
Heat capacity at 298.15 K (cal/mol K): 39.964
Atomization energy at 0 K (kcal/mol): -1948.5321616741
Atomization energy at 298.15 K (kcal/mol): -1960.247754704
Atomization enthalpy at 298.15 K (kcal/mol): -1972.102654732
Atomization free energy at 298.15 K (kcal/mol): -1808.2299344