Molecule SMILES: CC(O)C1OCC(C)O1
Rotational constants A, B, C (GHz): 3.3117, 1.0683, 0.97302
Dipole moment mu (Debye): 2.8324
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1316.055
Zero-point vibrational energy (Hartree): 0.181408
Internal energy at 0 K (Hartree): -461.372911
Internal energy at 298.15 K (Hartree): -461.363209
Enthalpy at 298.15 K (Hartree): -461.362265
Free energy at 298.15 K (Hartree): -461.407858
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -1942.3072723941
Atomization energy at 298.15 K (kcal/mol): -1954.882552754
Atomization enthalpy at 298.15 K (kcal/mol): -1966.737452782
Atomization free energy at 298.15 K (kcal/mol): -1801.098922124