Molecule SMILES: CC(=O)C(C)(C)CO
Rotational constants A, B, C (GHz): 3.0346, 1.49287, 1.29966
Dipole moment mu (Debye): 1.3187
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1049.0178
Zero-point vibrational energy (Hartree): 0.173218
Internal energy at 0 K (Hartree): -386.1625
Internal energy at 298.15 K (Hartree): -386.15226
Enthalpy at 298.15 K (Hartree): -386.151316
Free energy at 298.15 K (Hartree): -386.197251
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -1850.7963799061
Atomization energy at 298.15 K (kcal/mol): -1862.14550768
Atomization enthalpy at 298.15 K (kcal/mol): -1873.408039212
Atomization free energy at 298.15 K (kcal/mol): -1718.848179949