Molecule SMILES: O=C1C2COC(=O)C1O2
Rotational constants A, B, C (GHz): 2.59755, 1.74794, 1.46687
Dipole moment mu (Debye): 3.5462
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 897.2564
Zero-point vibrational energy (Hartree): 0.089445
Internal energy at 0 K (Hartree): -493.713646
Internal energy at 298.15 K (Hartree): -493.706848
Enthalpy at 298.15 K (Hartree): -493.705904
Free energy at 298.15 K (Hartree): -493.74518
Heat capacity at 298.15 K (cal/mol K): 25.329
Atomization energy at 0 K (kcal/mol): -1393.3071784021
Atomization energy at 298.15 K (kcal/mol): -1400.595695437
Atomization enthalpy at 298.15 K (kcal/mol): -1407.706627425
Atomization free energy at 298.15 K (kcal/mol): -1303.184963331