Molecule SMILES: OC1C=CC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.27709, 1.63317, 1.13921
Dipole moment mu (Debye): 4.6943
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1006.8983
Zero-point vibrational energy (Hartree): 0.115559
Internal energy at 0 K (Hartree): -416.831631
Internal energy at 298.15 K (Hartree): -416.824616
Enthalpy at 298.15 K (Hartree): -416.823672
Free energy at 298.15 K (Hartree): -416.862982
Heat capacity at 298.15 K (cal/mol K): 27.442
Atomization energy at 0 K (kcal/mol): -1579.4778035401
Atomization energy at 298.15 K (kcal/mol): -1588.407884119
Atomization enthalpy at 298.15 K (kcal/mol): -1596.704808117
Atomization free energy at 298.15 K (kcal/mol): -1476.0216497281