Molecule SMILES: CN=C1CN=C(N1)C#C
Rotational constants A, B, C (GHz): 3.69868, 1.05747, 0.83087
Dipole moment mu (Debye): 3.3562
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1336.7093
Zero-point vibrational energy (Hartree): 0.123168
Internal energy at 0 K (Hartree): -396.915734
Internal energy at 298.15 K (Hartree): -396.906734
Enthalpy at 298.15 K (Hartree): -396.90579
Free energy at 298.15 K (Hartree): -396.949923
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1619.982254472
Atomization energy at 298.15 K (kcal/mol): -1628.55528243
Atomization enthalpy at 298.15 K (kcal/mol): -1637.445202433
Atomization free energy at 298.15 K (kcal/mol): -1511.569407069