Molecule SMILES: O=CC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 3.75882, 1.31545, 1.19182
Dipole moment mu (Debye): 2.8949
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1020.657
Zero-point vibrational energy (Hartree): 0.11248
Internal energy at 0 K (Hartree): -457.694653
Internal energy at 298.15 K (Hartree): -457.687903
Enthalpy at 298.15 K (Hartree): -457.686959
Free energy at 298.15 K (Hartree): -457.726179
Heat capacity at 298.15 K (cal/mol K): 26.243
Atomization energy at 0 K (kcal/mol): -1517.7221328141
Atomization energy at 298.15 K (kcal/mol): -1526.818503278
Atomization enthalpy at 298.15 K (kcal/mol): -1535.115427276
Atomization free energy at 298.15 K (kcal/mol): -1414.479959571