Molecule SMILES: CC(C)CC(O)C(C)=O
Rotational constants A, B, C (GHz): 2.78171, 0.83735, 0.77055
Dipole moment mu (Debye): 2.7065
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1630.7794
Zero-point vibrational energy (Hartree): 0.202016
Internal energy at 0 K (Hartree): -425.460345
Internal energy at 298.15 K (Hartree): -425.449076
Enthalpy at 298.15 K (Hartree): -425.448132
Free energy at 298.15 K (Hartree): -425.497602
Heat capacity at 298.15 K (cal/mol K): 40.461
Atomization energy at 0 K (kcal/mol): -2133.5061271491
Atomization energy at 298.15 K (kcal/mol): -2146.8758339031
Atomization enthalpy at 298.15 K (kcal/mol): -2159.916725941
Atomization free energy at 298.15 K (kcal/mol): -1980.632384569