Molecule SMILES: CC(C)(CC(=O)CO)O
Rotational constants A, B, C (GHz): 2.9794, 0.93693, 0.86781
Dipole moment mu (Debye): 4.1649
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1442.2147
Zero-point vibrational energy (Hartree): 0.178179
Internal energy at 0 K (Hartree): -461.384967
Internal energy at 298.15 K (Hartree): -461.37411
Enthalpy at 298.15 K (Hartree): -461.373165
Free energy at 298.15 K (Hartree): -461.421368
Heat capacity at 298.15 K (cal/mol K): 39.636
Atomization energy at 0 K (kcal/mol): -1949.8725208981
Atomization energy at 298.15 K (kcal/mol): -1961.7230283631
Atomization enthalpy at 298.15 K (kcal/mol): -1973.577300882
Atomization free energy at 298.15 K (kcal/mol): -1809.576568714