Molecule SMILES: CN=C1C=CNN=C1C
Rotational constants A, B, C (GHz): 2.54005, 1.5588, 0.97763
Dipole moment mu (Debye): 3.7491
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1196.6041
Zero-point vibrational energy (Hartree): 0.148518
Internal energy at 0 K (Hartree): -398.144094
Internal energy at 298.15 K (Hartree): -398.135421
Enthalpy at 298.15 K (Hartree): -398.134477
Free energy at 298.15 K (Hartree): -398.177273
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1762.937589798
Atomization energy at 298.15 K (kcal/mol): -1773.492918687
Atomization enthalpy at 298.15 K (kcal/mol): -1783.5688307
Atomization free energy at 298.15 K (kcal/mol): -1640.519996533