Molecule SMILES: CC(C)OCC=O
Rotational constants A, B, C (GHz): 6.84496, 1.16046, 1.03874
Dipole moment mu (Debye): 3.0075
Isotropic polarizability alpha (Bohr^3): 62.0
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1116.4435
Zero-point vibrational energy (Hartree): 0.144496
Internal energy at 0 K (Hartree): -346.859384
Internal energy at 298.15 K (Hartree): -346.850546
Enthalpy at 298.15 K (Hartree): -346.849601
Free energy at 298.15 K (Hartree): -346.893533
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1564.779032724
Atomization energy at 298.15 K (kcal/mol): -1574.341642375
Atomization enthalpy at 298.15 K (kcal/mol): -1583.825185892
Atomization free energy at 298.15 K (kcal/mol): -1454.951152526