Molecule SMILES: CC(=O)C(O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.20699, 1.29559, 1.07242
Dipole moment mu (Debye): 2.4476
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1284.5689
Zero-point vibrational energy (Hartree): 0.200836
Internal energy at 0 K (Hartree): -425.452707
Internal energy at 298.15 K (Hartree): -425.441281
Enthalpy at 298.15 K (Hartree): -425.440336
Free energy at 298.15 K (Hartree): -425.488957
Heat capacity at 298.15 K (cal/mol K): 42.188
Atomization energy at 0 K (kcal/mol): -2128.713213407
Atomization energy at 298.15 K (kcal/mol): -2141.984401248
Atomization enthalpy at 298.15 K (kcal/mol): -2155.024665777
Atomization free energy at 298.15 K (kcal/mol): -1975.2075692641