Molecule SMILES: C#CC1NC=NC1C#N
Rotational constants A, B, C (GHz): 2.16582, 1.84308, 1.12786
Dipole moment mu (Debye): 5.402
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1034.7889
Zero-point vibrational energy (Hartree): 0.101653
Internal energy at 0 K (Hartree): -395.70623
Internal energy at 298.15 K (Hartree): -395.698268
Enthalpy at 298.15 K (Hartree): -395.697324
Free energy at 298.15 K (Hartree): -395.739202
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1488.85922885
Atomization energy at 298.15 K (kcal/mol): -1496.306505662
Atomization enthalpy at 298.15 K (kcal/mol): -1504.010433655
Atomization free energy at 298.15 K (kcal/mol): -1393.053664766