Molecule SMILES: CC(O)C1C(C)OC1=O
Rotational constants A, B, C (GHz): 2.14679, 1.53292, 1.12995
Dipole moment mu (Debye): 3.4695
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1157.416
Zero-point vibrational energy (Hartree): 0.157818
Internal energy at 0 K (Hartree): -460.198298
Internal energy at 298.15 K (Hartree): -460.188947
Enthalpy at 298.15 K (Hartree): -460.188003
Free energy at 298.15 K (Hartree): -460.232444
Heat capacity at 298.15 K (cal/mol K): 34.511
Atomization energy at 0 K (kcal/mol): -1833.0786632911
Atomization energy at 298.15 K (kcal/mol): -1844.097093822
Atomization enthalpy at 298.15 K (kcal/mol): -1854.76600184
Atomization free energy at 298.15 K (kcal/mol): -1704.7386400841