Molecule SMILES: CC(C)C(=O)C(C)O
Rotational constants A, B, C (GHz): 3.11572, 1.35977, 1.17595
Dipole moment mu (Debye): 2.8836
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1132.5161
Zero-point vibrational energy (Hartree): 0.174227
Internal energy at 0 K (Hartree): -386.170764
Internal energy at 298.15 K (Hartree): -386.160897
Enthalpy at 298.15 K (Hartree): -386.159952
Free energy at 298.15 K (Hartree): -386.205699
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1855.9821142821
Atomization energy at 298.15 K (kcal/mol): -1867.565302913
Atomization enthalpy at 298.15 K (kcal/mol): -1878.827206936
Atomization free energy at 298.15 K (kcal/mol): -1724.149375981