Molecule SMILES: CC(=O)C(C(=O)C)OC
Rotational constants A, B, C (GHz): 1.84631, 1.49753, 1.01729
Dipole moment mu (Debye): 3.7312
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1254.4199
Zero-point vibrational energy (Hartree): 0.153588
Internal energy at 0 K (Hartree): -460.187065
Internal energy at 298.15 K (Hartree): -460.175986
Enthalpy at 298.15 K (Hartree): -460.175042
Free energy at 298.15 K (Hartree): -460.224522
Heat capacity at 298.15 K (cal/mol K): 37.339
Atomization energy at 0 K (kcal/mol): -1826.0298546941
Atomization energy at 298.15 K (kcal/mol): -1835.963949673
Atomization enthalpy at 298.15 K (kcal/mol): -1846.632857691
Atomization free energy at 298.15 K (kcal/mol): -1699.7675137861