Molecule SMILES: CCC(C)(O)C(C)=O
Rotational constants A, B, C (GHz): 2.90848, 1.47363, 1.36728
Dipole moment mu (Debye): 2.5521
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1056.657
Zero-point vibrational energy (Hartree): 0.172746
Internal energy at 0 K (Hartree): -386.169842
Internal energy at 298.15 K (Hartree): -386.159582
Enthalpy at 298.15 K (Hartree): -386.158638
Free energy at 298.15 K (Hartree): -386.205046
Heat capacity at 298.15 K (cal/mol K): 36.851
Atomization energy at 0 K (kcal/mol): -1855.4035509841
Atomization energy at 298.15 K (kcal/mol): -1866.740128578
Atomization enthalpy at 298.15 K (kcal/mol): -1878.00266011
Atomization free energy at 298.15 K (kcal/mol): -1723.739612604