Molecule SMILES: CC(=O)C1C2COCC12
Rotational constants A, B, C (GHz): 2.62631, 1.49469, 1.4009
Dipole moment mu (Debye): 3.4539
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1041.5682
Zero-point vibrational energy (Hartree): 0.15913
Internal energy at 0 K (Hartree): -423.033924
Internal energy at 298.15 K (Hartree): -423.025456
Enthalpy at 298.15 K (Hartree): -423.024511
Free energy at 298.15 K (Hartree): -423.067714
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1866.6083516881
Atomization energy at 298.15 K (kcal/mol): -1878.1815001751
Atomization enthalpy at 298.15 K (kcal/mol): -1888.849780684
Atomization free energy at 298.15 K (kcal/mol): -1738.3009589491