Molecule SMILES: CC(=O)CC(C)(O)CO
Rotational constants A, B, C (GHz): 2.65215, 1.00902, 0.9441
Dipole moment mu (Debye): 4.1274
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1384.4026
Zero-point vibrational energy (Hartree): 0.178937
Internal energy at 0 K (Hartree): -461.390535
Internal energy at 298.15 K (Hartree): -461.379988
Enthalpy at 298.15 K (Hartree): -461.379043
Free energy at 298.15 K (Hartree): -461.426213
Heat capacity at 298.15 K (cal/mol K): 38.838
Atomization energy at 0 K (kcal/mol): -1953.3664910101
Atomization energy at 298.15 K (kcal/mol): -1965.4115262651
Atomization enthalpy at 298.15 K (kcal/mol): -1977.265798784
Atomization free energy at 298.15 K (kcal/mol): -1812.616849819