Molecule SMILES: CCC(C(C)O)C(C)=O
Rotational constants A, B, C (GHz): 1.76006, 1.35504, 0.9326
Dipole moment mu (Debye): 1.9204
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1396.2872
Zero-point vibrational energy (Hartree): 0.201756
Internal energy at 0 K (Hartree): -425.45512
Internal energy at 298.15 K (Hartree): -425.443568
Enthalpy at 298.15 K (Hartree): -425.442623
Free energy at 298.15 K (Hartree): -425.492218
Heat capacity at 298.15 K (cal/mol K): 41.165
Atomization energy at 0 K (kcal/mol): -2130.2273926241
Atomization energy at 298.15 K (kcal/mol): -2143.4195143311
Atomization enthalpy at 298.15 K (kcal/mol): -2156.4597788601
Atomization free energy at 298.15 K (kcal/mol): -1977.253876113