Molecule SMILES: Cc1nc2cocc2o1
Rotational constants A, B, C (GHz): 5.41987, 1.29682, 1.05328
Dipole moment mu (Debye): 1.4732
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1068.4017
Zero-point vibrational energy (Hartree): 0.102762
Internal energy at 0 K (Hartree): -436.718233
Internal energy at 298.15 K (Hartree): -436.711455
Enthalpy at 298.15 K (Hartree): -436.710511
Free energy at 298.15 K (Hartree): -436.749492
Heat capacity at 298.15 K (cal/mol K): 25.948
Atomization energy at 0 K (kcal/mol): -1520.590476453
Atomization energy at 298.15 K (kcal/mol): -1528.780723921
Atomization enthalpy at 298.15 K (kcal/mol): -1536.484651914
Atomization free energy at 298.15 K (kcal/mol): -1423.814155946