Molecule SMILES: CN=CN(CC#N)C=N
Rotational constants A, B, C (GHz): 1.99075, 1.14178, 0.7821
Dipole moment mu (Debye): 3.5435
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1456.3203
Zero-point vibrational energy (Hartree): 0.135267
Internal energy at 0 K (Hartree): -414.19876
Internal energy at 298.15 K (Hartree): -414.189005
Enthalpy at 298.15 K (Hartree): -414.188061
Free energy at 298.15 K (Hartree): -414.234919
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1648.636825448
Atomization energy at 298.15 K (kcal/mol): -1657.624009346
Atomization enthalpy at 298.15 K (kcal/mol): -1667.106925354
Atomization free energy at 298.15 K (kcal/mol): -1534.46658297