Molecule SMILES: CC(C)COCC=O
Rotational constants A, B, C (GHz): 6.33726, 0.73533, 0.68436
Dipole moment mu (Debye): 2.8527
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1644.5935
Zero-point vibrational energy (Hartree): 0.172986
Internal energy at 0 K (Hartree): -386.145842
Internal energy at 298.15 K (Hartree): -386.135637
Enthalpy at 298.15 K (Hartree): -386.134693
Free energy at 298.15 K (Hartree): -386.182205
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1840.3433349841
Atomization energy at 298.15 K (kcal/mol): -1851.714425573
Atomization enthalpy at 298.15 K (kcal/mol): -1862.976957105
Atomization free energy at 298.15 K (kcal/mol): -1709.4066795351