Molecule SMILES: OCC12C(O)C3C1CC23
Rotational constants A, B, C (GHz): 2.4232, 1.7211, 1.23173
Dipole moment mu (Debye): 1.961
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1051.9524
Zero-point vibrational energy (Hartree): 0.159539
Internal energy at 0 K (Hartree): -422.941607
Internal energy at 298.15 K (Hartree): -422.933567
Enthalpy at 298.15 K (Hartree): -422.932623
Free energy at 298.15 K (Hartree): -422.974003
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1808.678603335
Atomization energy at 298.15 K (kcal/mol): -1820.520325674
Atomization enthalpy at 298.15 K (kcal/mol): -1831.189233692
Atomization free energy at 298.15 K (kcal/mol): -1679.49646305