Molecule SMILES: C1C2(CO1)C(=O)OCO2
Rotational constants A, B, C (GHz): 2.90586, 1.58451, 1.22066
Dipole moment mu (Debye): 3.1511
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 996.4963
Zero-point vibrational energy (Hartree): 0.112785
Internal energy at 0 K (Hartree): -494.906529
Internal energy at 298.15 K (Hartree): -494.898953
Enthalpy at 298.15 K (Hartree): -494.898008
Free energy at 298.15 K (Hartree): -494.93949
Heat capacity at 298.15 K (cal/mol K): 26.954
Atomization energy at 0 K (kcal/mol): -1514.0003769351
Atomization energy at 298.15 K (kcal/mol): -1522.577797456
Atomization enthalpy at 298.15 K (kcal/mol): -1530.874093945
Atomization free energy at 298.15 K (kcal/mol): -1411.402655435