Molecule SMILES: OC1C=CC2=CNC=C12
Rotational constants A, B, C (GHz): 3.25035, 1.57891, 1.11569
Dipole moment mu (Debye): 2.9849
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1039.8391
Zero-point vibrational energy (Hartree): 0.127303
Internal energy at 0 K (Hartree): -400.780791
Internal energy at 298.15 K (Hartree): -400.773646
Enthalpy at 298.15 K (Hartree): -400.772702
Free energy at 298.15 K (Hartree): -400.812131
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1696.1794173241
Atomization energy at 298.15 K (kcal/mol): -1705.917101986
Atomization enthalpy at 298.15 K (kcal/mol): -1714.807021989
Atomization free energy at 298.15 K (kcal/mol): -1586.3389869461