Molecule SMILES: O=C1CC2OCCC12
Rotational constants A, B, C (GHz): 3.70262, 2.00737, 1.60652
Dipole moment mu (Debye): 1.6695
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 815.6551
Zero-point vibrational energy (Hartree): 0.131521
Internal energy at 0 K (Hartree): -383.753169
Internal energy at 298.15 K (Hartree): -383.746518
Enthalpy at 298.15 K (Hartree): -383.745574
Free energy at 298.15 K (Hartree): -383.784349
Heat capacity at 298.15 K (cal/mol K): 25.483
Atomization energy at 0 K (kcal/mol): -1594.6227332551
Atomization energy at 298.15 K (kcal/mol): -1604.669779854
Atomization enthalpy at 298.15 K (kcal/mol): -1613.560327366
Atomization free energy at 298.15 K (kcal/mol): -1487.1756222031