Molecule SMILES: CC(C=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.66617, 1.58531, 1.31996
Dipole moment mu (Debye): 2.9796
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1044.3805
Zero-point vibrational energy (Hartree): 0.172547
Internal energy at 0 K (Hartree): -386.157576
Internal energy at 298.15 K (Hartree): -386.147421
Enthalpy at 298.15 K (Hartree): -386.146477
Free energy at 298.15 K (Hartree): -386.192267
Heat capacity at 298.15 K (cal/mol K): 36.723
Atomization energy at 0 K (kcal/mol): -1847.7065255901
Atomization energy at 298.15 K (kcal/mol): -1859.108991629
Atomization enthalpy at 298.15 K (kcal/mol): -1870.371523161
Atomization free energy at 298.15 K (kcal/mol): -1715.720675093