Molecule SMILES: OC12COC3CC1C23
Rotational constants A, B, C (GHz): 3.61305, 2.41489, 1.84283
Dipole moment mu (Debye): 1.9544
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 743.7568
Zero-point vibrational energy (Hartree): 0.131892
Internal energy at 0 K (Hartree): -383.69951
Internal energy at 298.15 K (Hartree): -383.693239
Enthalpy at 298.15 K (Hartree): -383.692295
Free energy at 298.15 K (Hartree): -383.729447
Heat capacity at 298.15 K (cal/mol K): 25.64
Atomization energy at 0 K (kcal/mol): -1560.951227824
Atomization energy at 298.15 K (kcal/mol): -1571.2367278431
Atomization enthalpy at 298.15 K (kcal/mol): -1580.127275355
Atomization free energy at 298.15 K (kcal/mol): -1452.724123085