Molecule SMILES: CC1=CON=CC1=N
Rotational constants A, B, C (GHz): 3.35331, 2.2455, 1.35605
Dipole moment mu (Debye): 0.7582
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 855.573
Zero-point vibrational energy (Hartree): 0.108058
Internal energy at 0 K (Hartree): -378.703299
Internal energy at 298.15 K (Hartree): -378.696455
Enthalpy at 298.15 K (Hartree): -378.69551
Free energy at 298.15 K (Hartree): -378.734282
Heat capacity at 298.15 K (cal/mol K): 25.634
Atomization energy at 0 K (kcal/mol): -1402.7963695
Atomization energy at 298.15 K (kcal/mol): -1410.944573865
Atomization enthalpy at 298.15 K (kcal/mol): -1418.648501858
Atomization free energy at 298.15 K (kcal/mol): -1308.236410781