Molecule SMILES: CC(C)C(=O)COC=O
Rotational constants A, B, C (GHz): 3.97891, 0.779, 0.72105
Dipole moment mu (Debye): 5.8525
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1605.4385
Zero-point vibrational energy (Hartree): 0.155631
Internal energy at 0 K (Hartree): -460.204485
Internal energy at 298.15 K (Hartree): -460.194102
Enthalpy at 298.15 K (Hartree): -460.193158
Free energy at 298.15 K (Hartree): -460.241101
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -1836.9610614741
Atomization energy at 298.15 K (kcal/mol): -1847.331902717
Atomization enthalpy at 298.15 K (kcal/mol): -1858.000810735
Atomization free energy at 298.15 K (kcal/mol): -1710.170985497