Molecule SMILES: CC(=O)C12CC(O1)C2=O
Rotational constants A, B, C (GHz): 2.63564, 1.37329, 1.29075
Dipole moment mu (Debye): 2.4537
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1048.7704
Zero-point vibrational energy (Hartree): 0.109283
Internal energy at 0 K (Hartree): -457.720006
Internal energy at 298.15 K (Hartree): -457.711563
Enthalpy at 298.15 K (Hartree): -457.710619
Free energy at 298.15 K (Hartree): -457.754076
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1533.6313684911
Atomization energy at 298.15 K (kcal/mol): -1541.6653662181
Atomization enthalpy at 298.15 K (kcal/mol): -1549.9622902161
Atomization free energy at 298.15 K (kcal/mol): -1431.985578144