Molecule SMILES: CC1OC(=O)CC2OC12
Rotational constants A, B, C (GHz): 2.42789, 1.74748, 1.16411
Dipole moment mu (Debye): 4.6701
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1056.5415
Zero-point vibrational energy (Hartree): 0.135856
Internal energy at 0 K (Hartree): -458.99061
Internal energy at 298.15 K (Hartree): -458.982685
Enthalpy at 298.15 K (Hartree): -458.981741
Free energy at 298.15 K (Hartree): -459.023472
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1703.0951940131
Atomization energy at 298.15 K (kcal/mol): -1713.23134689
Atomization enthalpy at 298.15 K (kcal/mol): -1722.7142628981
Atomization free energy at 298.15 K (kcal/mol): -1587.320411022