Molecule SMILES: CC1(C(=O)COC1=O)C
Rotational constants A, B, C (GHz): 2.22856, 1.75463, 1.25736
Dipole moment mu (Debye): 1.5286
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1034.6492
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -459.031269
Internal energy at 298.15 K (Hartree): -459.022287
Enthalpy at 298.15 K (Hartree): -459.021343
Free energy at 298.15 K (Hartree): -459.065779
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1728.6090824441
Atomization energy at 298.15 K (kcal/mol): -1738.081958308
Atomization enthalpy at 298.15 K (kcal/mol): -1747.5648743161
Atomization free energy at 298.15 K (kcal/mol): -1613.868434285