Molecule SMILES: CC(C=O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 2.40984, 1.22242, 0.90878
Dipole moment mu (Debye): 0.884
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1323.4315
Zero-point vibrational energy (Hartree): 0.156434
Internal energy at 0 K (Hartree): -423.047252
Internal energy at 298.15 K (Hartree): -423.037411
Enthalpy at 298.15 K (Hartree): -423.036466
Free energy at 298.15 K (Hartree): -423.083111
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1874.9717916401
Atomization energy at 298.15 K (kcal/mol): -1885.68337027
Atomization enthalpy at 298.15 K (kcal/mol): -1896.351650779
Atomization free energy at 298.15 K (kcal/mol): -1747.962715022