Molecule SMILES: CC12OC(=O)OC1C2O
Rotational constants A, B, C (GHz): 2.55378, 1.67315, 1.36219
Dipole moment mu (Debye): 5.4368
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 973.7349
Zero-point vibrational energy (Hartree): 0.111461
Internal energy at 0 K (Hartree): -494.923335
Internal energy at 298.15 K (Hartree): -494.915399
Enthalpy at 298.15 K (Hartree): -494.914455
Free energy at 298.15 K (Hartree): -494.955722
Heat capacity at 298.15 K (cal/mol K): 29.455
Atomization energy at 0 K (kcal/mol): -1524.5462931891
Atomization energy at 298.15 K (kcal/mol): -1532.89781047
Atomization enthalpy at 298.15 K (kcal/mol): -1541.194734468
Atomization free energy at 298.15 K (kcal/mol): -1421.588381523