Molecule SMILES: C1C=Cc2c1nc([nH]2)O
Rotational constants A, B, C (GHz): 5.1045, 1.26916, 1.02284
Dipole moment mu (Debye): 1.6964
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1092.0875
Zero-point vibrational energy (Hartree): 0.115334
Internal energy at 0 K (Hartree): -416.853375
Internal energy at 298.15 K (Hartree): -416.84641
Enthalpy at 298.15 K (Hartree): -416.845466
Free energy at 298.15 K (Hartree): -416.88444
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1593.1223592361
Atomization energy at 298.15 K (kcal/mol): -1602.083815265
Atomization enthalpy at 298.15 K (kcal/mol): -1610.380739263
Atomization free energy at 298.15 K (kcal/mol): -1489.48673785