Molecule SMILES: CC(=O)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.41762, 1.85253, 1.51698
Dipole moment mu (Debye): 1.3789
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 951.5906
Zero-point vibrational energy (Hartree): 0.149226
Internal energy at 0 K (Hartree): -384.977332
Internal energy at 298.15 K (Hartree): -384.967579
Enthalpy at 298.15 K (Hartree): -384.966635
Free energy at 298.15 K (Hartree): -385.012015
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1734.944413308
Atomization energy at 298.15 K (kcal/mol): -1744.822032477
Atomization enthalpy at 298.15 K (kcal/mol): -1754.898571999
Atomization free energy at 298.15 K (kcal/mol): -1616.324504511