Molecule SMILES: C1C=Cc2c1nc(o2)N
Rotational constants A, B, C (GHz): 5.11718, 1.29675, 1.04228
Dipole moment mu (Debye): 1.4875
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1086.8473
Zero-point vibrational energy (Hartree): 0.115092
Internal energy at 0 K (Hartree): -416.843276
Internal energy at 298.15 K (Hartree): -416.836273
Enthalpy at 298.15 K (Hartree): -416.835329
Free energy at 298.15 K (Hartree): -416.874413
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1586.785145845
Atomization energy at 298.15 K (kcal/mol): -1595.722756532
Atomization enthalpy at 298.15 K (kcal/mol): -1604.01968053
Atomization free energy at 298.15 K (kcal/mol): -1483.194705107