Molecule SMILES: CC(O)C(=O)C(C)CO
Rotational constants A, B, C (GHz): 2.83911, 0.87539, 0.83825
Dipole moment mu (Debye): 2.4511
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1500.9431
Zero-point vibrational energy (Hartree): 0.178985
Internal energy at 0 K (Hartree): -461.379634
Internal energy at 298.15 K (Hartree): -461.368488
Enthalpy at 298.15 K (Hartree): -461.367544
Free energy at 298.15 K (Hartree): -461.41702
Heat capacity at 298.15 K (cal/mol K): 39.226
Atomization energy at 0 K (kcal/mol): -1946.5260154011
Atomization energy at 298.15 K (kcal/mol): -1958.1951727651
Atomization enthalpy at 298.15 K (kcal/mol): -1970.0500727931
Atomization free energy at 298.15 K (kcal/mol): -1806.848159582