Molecule SMILES: C1CC(=O)COC1
Rotational constants A, B, C (GHz): 4.49447, 2.55537, 1.76819
Dipole moment mu (Debye): 2.8725
Isotropic polarizability alpha (Bohr^3): 57.08
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 704.6324
Zero-point vibrational energy (Hartree): 0.126251
Internal energy at 0 K (Hartree): -345.676243
Internal energy at 298.15 K (Hartree): -345.669923
Enthalpy at 298.15 K (Hartree): -345.668979
Free energy at 298.15 K (Hartree): -345.706559
Heat capacity at 298.15 K (cal/mol K): 23.54
Atomization energy at 0 K (kcal/mol): -1450.199026869
Atomization energy at 298.15 K (kcal/mol): -1459.564598694
Atomization enthalpy at 298.15 K (kcal/mol): -1467.86277771
Atomization free energy at 298.15 K (kcal/mol): -1351.336866446