Molecule SMILES: NC1=NCC(N1)C#N
Rotational constants A, B, C (GHz): 4.21859, 1.52777, 1.31336
Dipole moment mu (Debye): 4.1637
Isotropic polarizability alpha (Bohr^3): 63.29
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 919.6458
Zero-point vibrational energy (Hartree): 0.110185
Internal energy at 0 K (Hartree): -374.931661
Internal energy at 298.15 K (Hartree): -374.92447
Enthalpy at 298.15 K (Hartree): -374.923525
Free energy at 298.15 K (Hartree): -374.963366
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1385.220469919
Atomization energy at 298.15 K (kcal/mol): -1393.150301152
Atomization enthalpy at 298.15 K (kcal/mol): -1400.854229145
Atomization free energy at 298.15 K (kcal/mol): -1290.753382532