Molecule SMILES: OC1C2OCOC12C=O
Rotational constants A, B, C (GHz): 2.5898, 1.55552, 1.2595
Dipole moment mu (Debye): 1.9233
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1003.1814
Zero-point vibrational energy (Hartree): 0.111242
Internal energy at 0 K (Hartree): -494.86591
Internal energy at 298.15 K (Hartree): -494.858034
Enthalpy at 298.15 K (Hartree): -494.85709
Free energy at 298.15 K (Hartree): -494.89853
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1488.5115888641
Atomization energy at 298.15 K (kcal/mol): -1496.900756685
Atomization enthalpy at 298.15 K (kcal/mol): -1505.197680683
Atomization free energy at 298.15 K (kcal/mol): -1385.699886795