Molecule SMILES: CC(C)c1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.40324, 1.00626, 0.93497
Dipole moment mu (Debye): 4.0799
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1338.9673
Zero-point vibrational energy (Hartree): 0.159685
Internal energy at 0 K (Hartree): -419.279755
Internal energy at 298.15 K (Hartree): -419.270429
Enthalpy at 298.15 K (Hartree): -419.269484
Free energy at 298.15 K (Hartree): -419.313999
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1859.9944068281
Atomization energy at 298.15 K (kcal/mol): -1871.0285250841
Atomization enthalpy at 298.15 K (kcal/mol): -1881.696805593
Atomization free energy at 298.15 K (kcal/mol): -1731.6117130091