Molecule SMILES: CN=C1C=CNN=C1
Rotational constants A, B, C (GHz): 5.10389, 1.58599, 1.21924
Dipole moment mu (Debye): 3.4065
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 954.067
Zero-point vibrational energy (Hartree): 0.120967
Internal energy at 0 K (Hartree): -358.842925
Internal energy at 298.15 K (Hartree): -358.835792
Enthalpy at 298.15 K (Hartree): -358.834848
Free energy at 298.15 K (Hartree): -358.874311
Heat capacity at 298.15 K (cal/mol K): 26.473
Atomization energy at 0 K (kcal/mol): -1478.142002639
Atomization energy at 298.15 K (kcal/mol): -1486.9974096471
Atomization enthalpy at 298.15 K (kcal/mol): -1495.294961154
Atomization free energy at 298.15 K (kcal/mol): -1377.097365914