Molecule SMILES: CC1=C(N)C=CC(=N)O1
Rotational constants A, B, C (GHz): 2.9056, 1.4459, 0.97297
Dipole moment mu (Debye): 4.4331
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 1178.3931
Zero-point vibrational energy (Hartree): 0.136453
Internal energy at 0 K (Hartree): -418.043284
Internal energy at 298.15 K (Hartree): -418.034668
Enthalpy at 298.15 K (Hartree): -418.033724
Free energy at 298.15 K (Hartree): -418.076488
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1711.9493460031
Atomization energy at 298.15 K (kcal/mol): -1721.6518901611
Atomization enthalpy at 298.15 K (kcal/mol): -1731.134806169
Atomization free energy at 298.15 K (kcal/mol): -1596.285004596