Molecule SMILES: CC(C)(C=O)C=O
Rotational constants A, B, C (GHz): 3.06241, 2.40041, 1.92733
Dipole moment mu (Debye): 3.471
Isotropic polarizability alpha (Bohr^3): 57.71
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 745.2339
Zero-point vibrational energy (Hartree): 0.120988
Internal energy at 0 K (Hartree): -345.676743
Internal energy at 298.15 K (Hartree): -345.668356
Enthalpy at 298.15 K (Hartree): -345.667412
Free energy at 298.15 K (Hartree): -345.709618
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1450.512781369
Atomization energy at 298.15 K (kcal/mol): -1458.5812920911
Atomization enthalpy at 298.15 K (kcal/mol): -1466.879471107
Atomization free energy at 298.15 K (kcal/mol): -1353.256416477