Molecule SMILES: CC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.29575, 1.73205, 1.34357
Dipole moment mu (Debye): 0.3966
Isotropic polarizability alpha (Bohr^3): 59.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 920.8373
Zero-point vibrational energy (Hartree): 0.103966
Internal energy at 0 K (Hartree): -419.675851
Internal energy at 298.15 K (Hartree): -419.667576
Enthalpy at 298.15 K (Hartree): -419.666632
Free energy at 298.15 K (Hartree): -419.709506
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1409.7717595441
Atomization energy at 298.15 K (kcal/mol): -1417.0219985301
Atomization enthalpy at 298.15 K (kcal/mol): -1424.726554032
Atomization free energy at 298.15 K (kcal/mol): -1316.992671367