Molecule SMILES: O=C1C2C3C2C2C3OC12
Rotational constants A, B, C (GHz): 3.0536, 2.12461, 1.65258
Dipole moment mu (Debye): 4.1244
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 815.5941
Zero-point vibrational energy (Hartree): 0.114993
Internal energy at 0 K (Hartree): -420.588887
Internal energy at 298.15 K (Hartree): -420.583138
Enthalpy at 298.15 K (Hartree): -420.582194
Free energy at 298.15 K (Hartree): -420.618882
Heat capacity at 298.15 K (cal/mol K): 24.143
Atomization energy at 0 K (kcal/mol): -1588.0288686831
Atomization energy at 298.15 K (kcal/mol): -1597.7540031651
Atomization enthalpy at 298.15 K (kcal/mol): -1606.050927163
Atomization free energy at 298.15 K (kcal/mol): -1484.0820028331