Molecule SMILES: O=C1OCC=CC2OC12
Rotational constants A, B, C (GHz): 2.5329, 1.85009, 1.32542
Dipole moment mu (Debye): 3.8854
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 951.3751
Zero-point vibrational energy (Hartree): 0.113816
Internal energy at 0 K (Hartree): -457.766298
Internal energy at 298.15 K (Hartree): -457.759254
Enthalpy at 298.15 K (Hartree): -457.75831
Free energy at 298.15 K (Hartree): -457.797801
Heat capacity at 298.15 K (cal/mol K): 27.147
Atomization energy at 0 K (kcal/mol): -1562.6800151191
Atomization energy at 298.15 K (kcal/mol): -1571.5918979371
Atomization enthalpy at 298.15 K (kcal/mol): -1579.888821935
Atomization free energy at 298.15 K (kcal/mol): -1459.423409169