Molecule SMILES: C1CC(=O)OCOC1=O
Rotational constants A, B, C (GHz): 3.26095, 1.3061, 1.02166
Dipole moment mu (Debye): 2.9376
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1104.258
Zero-point vibrational energy (Hartree): 0.113318
Internal energy at 0 K (Hartree): -494.961855
Internal energy at 298.15 K (Hartree): -494.954164
Enthalpy at 298.15 K (Hartree): -494.953219
Free energy at 298.15 K (Hartree): -494.995025
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1548.7179398691
Atomization energy at 298.15 K (kcal/mol): -1557.223196855
Atomization enthalpy at 298.15 K (kcal/mol): -1565.519493344
Atomization free energy at 298.15 K (kcal/mol): -1446.25136775