Molecule SMILES: CC(=O)C1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 3.0055, 1.1232, 1.01416
Dipole moment mu (Debye): 3.7824
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1245.4096
Zero-point vibrational energy (Hartree): 0.155629
Internal energy at 0 K (Hartree): -423.060779
Internal energy at 298.15 K (Hartree): -423.051219
Enthalpy at 298.15 K (Hartree): -423.050275
Free energy at 298.15 K (Hartree): -423.095747
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1883.4601058831
Atomization energy at 298.15 K (kcal/mol): -1894.3480145421
Atomization enthalpy at 298.15 K (kcal/mol): -1905.01692256
Atomization free energy at 298.15 K (kcal/mol): -1755.891918746