Molecule SMILES: COc1nc(co1)O
Rotational constants A, B, C (GHz): 7.00899, 1.36772, 1.15278
Dipole moment mu (Debye): 2.0848
Isotropic polarizability alpha (Bohr^3): 56.34
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 968.9888
Zero-point vibrational energy (Hartree): 0.095594
Internal energy at 0 K (Hartree): -435.757725
Internal energy at 298.15 K (Hartree): -435.750446
Enthalpy at 298.15 K (Hartree): -435.749502
Free energy at 298.15 K (Hartree): -435.789437
Heat capacity at 298.15 K (cal/mol K): 26.022
Atomization energy at 0 K (kcal/mol): -1312.544260066
Atomization energy at 298.15 K (kcal/mol): -1319.5303177631
Atomization enthalpy at 298.15 K (kcal/mol): -1326.64187726
Atomization free energy at 298.15 K (kcal/mol): -1224.9232958691