Molecule SMILES: OC1C2OC3(CC3)C12O
Rotational constants A, B, C (GHz): 2.38631, 1.66229, 1.36493
Dipole moment mu (Debye): 1.1262
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1006.0562
Zero-point vibrational energy (Hartree): 0.133794
Internal energy at 0 K (Hartree): -458.883498
Internal energy at 298.15 K (Hartree): -458.875189
Enthalpy at 298.15 K (Hartree): -458.874245
Free energy at 298.15 K (Hartree): -458.915959
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1635.8814500051
Atomization energy at 298.15 K (kcal/mol): -1645.776639426
Atomization enthalpy at 298.15 K (kcal/mol): -1655.259555434
Atomization free energy at 298.15 K (kcal/mol): -1519.855035905