Molecule SMILES: CC1=CC=C(N)OC1=N
Rotational constants A, B, C (GHz): 3.15426, 1.39517, 0.97383
Dipole moment mu (Debye): 4.2285
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1182.6877
Zero-point vibrational energy (Hartree): 0.136762
Internal energy at 0 K (Hartree): -418.057413
Internal energy at 298.15 K (Hartree): -418.049011
Enthalpy at 298.15 K (Hartree): -418.048067
Free energy at 298.15 K (Hartree): -418.090055
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1720.815420664
Atomization energy at 298.15 K (kcal/mol): -1730.6522517481
Atomization enthalpy at 298.15 K (kcal/mol): -1740.1351677561
Atomization free energy at 298.15 K (kcal/mol): -1604.7984191991