Molecule SMILES: CC(=O)CC(C)(C)O
Rotational constants A, B, C (GHz): 3.47362, 1.30754, 1.21003
Dipole moment mu (Debye): 3.4214
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1120.2913
Zero-point vibrational energy (Hartree): 0.173263
Internal energy at 0 K (Hartree): -386.177263
Internal energy at 298.15 K (Hartree): -386.167492
Enthalpy at 298.15 K (Hartree): -386.166547
Free energy at 298.15 K (Hartree): -386.211551
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1860.060295273
Atomization energy at 298.15 K (kcal/mol): -1871.703724768
Atomization enthalpy at 298.15 K (kcal/mol): -1882.965628791
Atomization free energy at 298.15 K (kcal/mol): -1727.821558649