Molecule SMILES: COCC(O)CC(C)C
Rotational constants A, B, C (GHz): 2.45835, 0.75145, 0.67393
Dipole moment mu (Debye): 1.7225
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1860.9125
Zero-point vibrational energy (Hartree): 0.225662
Internal energy at 0 K (Hartree): -426.622195
Internal energy at 298.15 K (Hartree): -426.610311
Enthalpy at 298.15 K (Hartree): -426.609366
Free energy at 298.15 K (Hartree): -426.660157
Heat capacity at 298.15 K (cal/mol K): 42.237
Atomization energy at 0 K (kcal/mol): -2234.725838885
Atomization energy at 298.15 K (kcal/mol): -2249.4867330921
Atomization enthalpy at 298.15 K (kcal/mol): -2263.7129896311
Atomization free energy at 298.15 K (kcal/mol): -2068.9235283781