Molecule SMILES: COC12C(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.15092, 1.6663, 1.24431
Dipole moment mu (Debye): 2.9058
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1038.7612
Zero-point vibrational energy (Hartree): 0.110243
Internal energy at 0 K (Hartree): -494.86508
Internal energy at 298.15 K (Hartree): -494.856617
Enthalpy at 298.15 K (Hartree): -494.855673
Free energy at 298.15 K (Hartree): -494.898502
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1487.9907563941
Atomization energy at 298.15 K (kcal/mol): -1496.0115764321
Atomization enthalpy at 298.15 K (kcal/mol): -1504.3085004301
Atomization free energy at 298.15 K (kcal/mol): -1385.682316543