Molecule SMILES: O=C1C2COC(O2)C1=O
Rotational constants A, B, C (GHz): 2.58086, 1.94867, 1.45464
Dipole moment mu (Debye): 3.4302
Isotropic polarizability alpha (Bohr^3): 57.81
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.1382
Electronic spatial extent r2 (Bohr^2): 874.9776
Zero-point vibrational energy (Hartree): 0.089868
Internal energy at 0 K (Hartree): -493.707261
Internal energy at 298.15 K (Hartree): -493.70058
Enthalpy at 298.15 K (Hartree): -493.699636
Free energy at 298.15 K (Hartree): -493.73861
Heat capacity at 298.15 K (cal/mol K): 25.03
Atomization energy at 0 K (kcal/mol): -1389.3005334371
Atomization energy at 298.15 K (kcal/mol): -1396.662469025
Atomization enthalpy at 298.15 K (kcal/mol): -1403.7734010131
Atomization free energy at 298.15 K (kcal/mol): -1299.062229201