Molecule SMILES: CC(O)C(C)O
Rotational constants A, B, C (GHz): 4.73128, 2.64326, 2.42091
Dipole moment mu (Debye): 0.1664
Isotropic polarizability alpha (Bohr^3): 52.62
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 632.2372
Zero-point vibrational energy (Hartree): 0.140737
Internal energy at 0 K (Hartree): -308.772292
Internal energy at 298.15 K (Hartree): -308.764288
Enthalpy at 298.15 K (Hartree): -308.763343
Free energy at 298.15 K (Hartree): -308.804403
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1413.976069844
Atomization energy at 298.15 K (kcal/mol): -1423.172841748
Atomization enthalpy at 298.15 K (kcal/mol): -1432.064016769
Atomization free energy at 298.15 K (kcal/mol): -1311.996444709