Molecule SMILES: CC(O)C(C)CO
Rotational constants A, B, C (GHz): 3.62415, 1.73185, 1.46328
Dipole moment mu (Debye): 2.0779
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 919.7378
Zero-point vibrational energy (Hartree): 0.169416
Internal energy at 0 K (Hartree): -348.052027
Internal energy at 298.15 K (Hartree): -348.042805
Enthalpy at 298.15 K (Hartree): -348.041861
Free energy at 298.15 K (Hartree): -348.085398
Heat capacity at 298.15 K (cal/mol K): 33.07
Atomization energy at 0 K (kcal/mol): -1685.3216290971
Atomization energy at 298.15 K (kcal/mol): -1696.42038078
Atomization enthalpy at 298.15 K (kcal/mol): -1707.090543816
Atomization free energy at 298.15 K (kcal/mol): -1561.634585125