Molecule SMILES: CC(CC(C)=O)C=O
Rotational constants A, B, C (GHz): 3.40052, 1.18322, 0.99104
Dipole moment mu (Debye): 1.6016
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1211.2662
Zero-point vibrational energy (Hartree): 0.149563
Internal energy at 0 K (Hartree): -384.980682
Internal energy at 298.15 K (Hartree): -384.970986
Enthalpy at 298.15 K (Hartree): -384.970042
Free energy at 298.15 K (Hartree): -385.016405
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1737.0465684581
Atomization energy at 298.15 K (kcal/mol): -1746.95995564
Atomization enthalpy at 298.15 K (kcal/mol): -1757.036495162
Atomization free energy at 298.15 K (kcal/mol): -1619.0792690211