Molecule SMILES: CC(C)C(=O)CC=O
Rotational constants A, B, C (GHz): 3.48845, 1.28562, 1.05295
Dipole moment mu (Debye): 2.2385
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1146.6668
Zero-point vibrational energy (Hartree): 0.150185
Internal energy at 0 K (Hartree): -384.975241
Internal energy at 298.15 K (Hartree): -384.965683
Enthalpy at 298.15 K (Hartree): -384.964738
Free energy at 298.15 K (Hartree): -385.010626
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1733.632291989
Atomization energy at 298.15 K (kcal/mol): -1743.6322754131
Atomization enthalpy at 298.15 K (kcal/mol): -1753.708187426
Atomization free energy at 298.15 K (kcal/mol): -1615.45289451