Molecule SMILES: OC1C=CC2=C1C=CN2
Rotational constants A, B, C (GHz): 3.26322, 1.58212, 1.1141
Dipole moment mu (Debye): 3.273
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1040.5257
Zero-point vibrational energy (Hartree): 0.127073
Internal energy at 0 K (Hartree): -400.777203
Internal energy at 298.15 K (Hartree): -400.77002
Enthalpy at 298.15 K (Hartree): -400.769076
Free energy at 298.15 K (Hartree): -400.808612
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1693.9279150321
Atomization energy at 298.15 K (kcal/mol): -1703.6417543521
Atomization enthalpy at 298.15 K (kcal/mol): -1712.531674355
Atomization free energy at 298.15 K (kcal/mol): -1584.130782775