Molecule SMILES: Cc1nc2ccoc2o1
Rotational constants A, B, C (GHz): 5.33096, 1.33018, 1.07166
Dipole moment mu (Debye): 0.518
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1059.2659
Zero-point vibrational energy (Hartree): 0.1025
Internal energy at 0 K (Hartree): -436.716508
Internal energy at 298.15 K (Hartree): -436.709598
Enthalpy at 298.15 K (Hartree): -436.708654
Free energy at 298.15 K (Hartree): -436.747953
Heat capacity at 298.15 K (cal/mol K): 26.068
Atomization energy at 0 K (kcal/mol): -1519.508023428
Atomization energy at 298.15 K (kcal/mol): -1527.6154397081
Atomization enthalpy at 298.15 K (kcal/mol): -1535.319367701
Atomization free energy at 298.15 K (kcal/mol): -1422.848419595