Molecule SMILES: OC1CCOCOC1
Rotational constants A, B, C (GHz): 3.14057, 1.86915, 1.28091
Dipole moment mu (Debye): 0.9449
Isotropic polarizability alpha (Bohr^3): 63.61
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 947.9206
Zero-point vibrational energy (Hartree): 0.155217
Internal energy at 0 K (Hartree): -422.065471
Internal energy at 298.15 K (Hartree): -422.057794
Enthalpy at 298.15 K (Hartree): -422.05685
Free energy at 298.15 K (Hartree): -422.097461
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1653.5765762961
Atomization energy at 298.15 K (kcal/mol): -1664.7562766401
Atomization enthalpy at 298.15 K (kcal/mol): -1674.832816162
Atomization free energy at 298.15 K (kcal/mol): -1533.01076209