Molecule SMILES: CC1=CC(N)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.03089, 1.75591, 0.94787
Dipole moment mu (Debye): 4.8261
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1207.6145
Zero-point vibrational energy (Hartree): 0.136699
Internal energy at 0 K (Hartree): -418.058281
Internal energy at 298.15 K (Hartree): -418.049849
Enthalpy at 298.15 K (Hartree): -418.048905
Free energy at 298.15 K (Hartree): -418.090995
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1721.3600984761
Atomization energy at 298.15 K (kcal/mol): -1731.1781042901
Atomization enthalpy at 298.15 K (kcal/mol): -1740.661020298
Atomization free energy at 298.15 K (kcal/mol): -1605.3882776591