Molecule SMILES: CC(O)CC1COC1
Rotational constants A, B, C (GHz): 4.87451, 1.08548, 0.94659
Dipole moment mu (Debye): 3.497
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1254.177
Zero-point vibrational energy (Hartree): 0.176049
Internal energy at 0 K (Hartree): -386.118427
Internal energy at 298.15 K (Hartree): -386.109413
Enthalpy at 298.15 K (Hartree): -386.108469
Free energy at 298.15 K (Hartree): -386.152578
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1823.1401757491
Atomization energy at 298.15 K (kcal/mol): -1835.258629557
Atomization enthalpy at 298.15 K (kcal/mol): -1846.521161089
Atomization free energy at 298.15 K (kcal/mol): -1690.815470392