Molecule SMILES: CC(C)C(O)COC=O
Rotational constants A, B, C (GHz): 3.8164, 0.73916, 0.7116
Dipole moment mu (Debye): 5.3972
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1664.0021
Zero-point vibrational energy (Hartree): 0.179401
Internal energy at 0 K (Hartree): -461.386594
Internal energy at 298.15 K (Hartree): -461.375833
Enthalpy at 298.15 K (Hartree): -461.374889
Free energy at 298.15 K (Hartree): -461.423043
Heat capacity at 298.15 K (cal/mol K): 38.155
Atomization energy at 0 K (kcal/mol): -1950.8934780411
Atomization energy at 298.15 K (kcal/mol): -1962.80422637
Atomization enthalpy at 298.15 K (kcal/mol): -1974.659126398
Atomization free energy at 298.15 K (kcal/mol): -1810.627646289