Molecule SMILES: COc1cc(=O)ocn1
Rotational constants A, B, C (GHz): 4.12644, 1.17553, 0.92021
Dipole moment mu (Debye): 4.4661
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1186.2264
Zero-point vibrational energy (Hartree): 0.101197
Internal energy at 0 K (Hartree): -473.883085
Internal energy at 298.15 K (Hartree): -473.875327
Enthalpy at 298.15 K (Hartree): -473.874382
Free energy at 298.15 K (Hartree): -473.915802
Heat capacity at 298.15 K (cal/mol K): 27.83
Atomization energy at 0 K (kcal/mol): -1487.3607373581
Atomization energy at 298.15 K (kcal/mol): -1494.935398497
Atomization enthalpy at 298.15 K (kcal/mol): -1502.638698981
Atomization free energy at 298.15 K (kcal/mol): -1391.2433013011