Molecule SMILES: C1COC(=O)C(=O)OC1
Rotational constants A, B, C (GHz): 2.36842, 1.75492, 1.29758
Dipole moment mu (Debye): 5.7659
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 984.0098
Zero-point vibrational energy (Hartree): 0.113629
Internal energy at 0 K (Hartree): -494.950368
Internal energy at 298.15 K (Hartree): -494.942837
Enthalpy at 298.15 K (Hartree): -494.941893
Free energy at 298.15 K (Hartree): -494.982607
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1541.5097439861
Atomization energy at 298.15 K (kcal/mol): -1550.1154024121
Atomization enthalpy at 298.15 K (kcal/mol): -1558.4123264101
Atomization free energy at 298.15 K (kcal/mol): -1438.458960988