Molecule SMILES: C1COCC(=O)COC1
Rotational constants A, B, C (GHz): 2.5613, 1.46689, 1.04025
Dipole moment mu (Debye): 3.4608
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1158.4057
Zero-point vibrational energy (Hartree): 0.159525
Internal energy at 0 K (Hartree): -460.159782
Internal energy at 298.15 K (Hartree): -460.151292
Enthalpy at 298.15 K (Hartree): -460.150348
Free energy at 298.15 K (Hartree): -460.193522
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1808.9095266471
Atomization energy at 298.15 K (kcal/mol): -1820.468242427
Atomization enthalpy at 298.15 K (kcal/mol): -1831.137150445
Atomization free energy at 298.15 K (kcal/mol): -1680.314734786