Molecule SMILES: c1c2c(on1)COC2
Rotational constants A, B, C (GHz): 5.09608, 2.01256, 1.46946
Dipole moment mu (Debye): 1.8886
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 782.0789
Zero-point vibrational energy (Hartree): 0.09785
Internal energy at 0 K (Hartree): -398.573299
Internal energy at 298.15 K (Hartree): -398.567364
Enthalpy at 298.15 K (Hartree): -398.56642
Free energy at 298.15 K (Hartree): -398.603686
Heat capacity at 298.15 K (cal/mol K): 21.771
Atomization energy at 0 K (kcal/mol): -1333.4911379951
Atomization energy at 298.15 K (kcal/mol): -1341.3211952971
Atomization enthalpy at 298.15 K (kcal/mol): -1348.432754794
Atomization free energy at 298.15 K (kcal/mol): -1245.294748045