Molecule SMILES: COC12C3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.70966, 1.50925, 1.22849
Dipole moment mu (Debye): 1.0234
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1058.4607
Zero-point vibrational energy (Hartree): 0.134539
Internal energy at 0 K (Hartree): -458.862513
Internal energy at 298.15 K (Hartree): -458.85442
Enthalpy at 298.15 K (Hartree): -458.853476
Free energy at 298.15 K (Hartree): -458.895254
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1622.7131736401
Atomization energy at 298.15 K (kcal/mol): -1632.743905005
Atomization enthalpy at 298.15 K (kcal/mol): -1642.2268210131
Atomization free energy at 298.15 K (kcal/mol): -1506.8624620601