Molecule SMILES: C1COCC2OC2C1
Rotational constants A, B, C (GHz): 3.17464, 2.1399, 1.43637
Dipole moment mu (Debye): 1.5244
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 880.9306
Zero-point vibrational energy (Hartree): 0.155972
Internal energy at 0 K (Hartree): -384.920813
Internal energy at 298.15 K (Hartree): -384.913981
Enthalpy at 298.15 K (Hartree): -384.913037
Free energy at 298.15 K (Hartree): -384.951622
Heat capacity at 298.15 K (cal/mol K): 27.032
Atomization energy at 0 K (kcal/mol): -1699.4782321371
Atomization energy at 298.15 K (kcal/mol): -1711.188805095
Atomization enthalpy at 298.15 K (kcal/mol): -1721.265344617
Atomization free energy at 298.15 K (kcal/mol): -1578.427353474