Molecule SMILES: COCC(O)C1COC1
Rotational constants A, B, C (GHz): 3.93454, 0.77759, 0.6852
Dipole moment mu (Debye): 3.2692
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1662.6224
Zero-point vibrational energy (Hartree): 0.181014
Internal energy at 0 K (Hartree): -461.321444
Internal energy at 298.15 K (Hartree): -461.311336
Enthalpy at 298.15 K (Hartree): -461.310392
Free energy at 298.15 K (Hartree): -461.357888
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1910.0112666911
Atomization energy at 298.15 K (kcal/mol): -1922.331778397
Atomization enthalpy at 298.15 K (kcal/mol): -1934.186678425
Atomization free energy at 298.15 K (kcal/mol): -1769.742297394