Molecule SMILES: CCN=C(C#N)N
Rotational constants A, B, C (GHz): 6.22083, 1.48091, 1.32427
Dipole moment mu (Debye): 5.0519
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 906.5553
Zero-point vibrational energy (Hartree): 0.112923
Internal energy at 0 K (Hartree): -320.770299
Internal energy at 298.15 K (Hartree): -320.762347
Enthalpy at 298.15 K (Hartree): -320.761402
Free energy at 298.15 K (Hartree): -320.802525
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1336.416584953
Atomization energy at 298.15 K (kcal/mol): -1343.868881837
Atomization enthalpy at 298.15 K (kcal/mol): -1351.573437339
Atomization free energy at 298.15 K (kcal/mol): -1245.026174193