Molecule SMILES: CC(=O)C12CC(=O)C1O2
Rotational constants A, B, C (GHz): 3.73223, 1.16422, 0.99524
Dipole moment mu (Debye): 2.2492
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1161.8113
Zero-point vibrational energy (Hartree): 0.109215
Internal energy at 0 K (Hartree): -457.755309
Internal energy at 298.15 K (Hartree): -457.746863
Enthalpy at 298.15 K (Hartree): -457.745919
Free energy at 298.15 K (Hartree): -457.789059
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1555.7843187181
Atomization energy at 298.15 K (kcal/mol): -1563.8164339181
Atomization enthalpy at 298.15 K (kcal/mol): -1572.1133579161
Atomization free energy at 298.15 K (kcal/mol): -1453.937725491