Molecule SMILES: CC(O)C1COCC1O
Rotational constants A, B, C (GHz): 2.50948, 1.32065, 0.94428
Dipole moment mu (Debye): 2.7279
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1269.701
Zero-point vibrational energy (Hartree): 0.182795
Internal energy at 0 K (Hartree): -461.362904
Internal energy at 298.15 K (Hartree): -461.353614
Enthalpy at 298.15 K (Hartree): -461.35267
Free energy at 298.15 K (Hartree): -461.397222
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -1936.0277898311
Atomization energy at 298.15 K (kcal/mol): -1948.861603899
Atomization enthalpy at 298.15 K (kcal/mol): -1960.716503927
Atomization free energy at 298.15 K (kcal/mol): -1794.4247364