Molecule SMILES: O=C1OCC2CC1CO2
Rotational constants A, B, C (GHz): 2.76338, 1.77515, 1.43942
Dipole moment mu (Debye): 3.7261
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 935.4593
Zero-point vibrational energy (Hartree): 0.139012
Internal energy at 0 K (Hartree): -459.007858
Internal energy at 298.15 K (Hartree): -459.000902
Enthalpy at 298.15 K (Hartree): -458.999958
Free energy at 298.15 K (Hartree): -459.03944
Heat capacity at 298.15 K (cal/mol K): 27.003
Atomization energy at 0 K (kcal/mol): -1713.9184692451
Atomization energy at 298.15 K (kcal/mol): -1724.662678343
Atomization enthalpy at 298.15 K (kcal/mol): -1734.145594351
Atomization free energy at 298.15 K (kcal/mol): -1597.3404747341