Molecule SMILES: O=C1C2COC1CO2
Rotational constants A, B, C (GHz): 3.043, 2.4179, 2.21522
Dipole moment mu (Debye): 1.4354
Isotropic polarizability alpha (Bohr^3): 56.54
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 700.6662
Zero-point vibrational energy (Hartree): 0.108721
Internal energy at 0 K (Hartree): -419.669096
Internal energy at 298.15 K (Hartree): -419.66304
Enthalpy at 298.15 K (Hartree): -419.662096
Free energy at 298.15 K (Hartree): -419.699271
Heat capacity at 298.15 K (cal/mol K): 23.22
Atomization energy at 0 K (kcal/mol): -1405.5329362491
Atomization energy at 298.15 K (kcal/mol): -1414.175617706
Atomization enthalpy at 298.15 K (kcal/mol): -1421.880173208
Atomization free energy at 298.15 K (kcal/mol): -1310.570116752