Molecule SMILES: N#CC1NC1C#N
Rotational constants A, B, C (GHz): 4.19866, 2.33606, 1.63979
Dipole moment mu (Debye): 6.6794
Isotropic polarizability alpha (Bohr^3): 52.54
HOMO energy (Hartree): -0.3126
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 696.8575
Zero-point vibrational energy (Hartree): 0.067524
Internal energy at 0 K (Hartree): -318.340705
Internal energy at 298.15 K (Hartree): -318.33449
Enthalpy at 298.15 K (Hartree): -318.333546
Free energy at 298.15 K (Hartree): -318.371098
Heat capacity at 298.15 K (cal/mol K): 21.41
Atomization energy at 0 K (kcal/mol): -1067.527723435
Atomization energy at 298.15 K (kcal/mol): -1072.515792476
Atomization enthalpy at 298.15 K (kcal/mol): -1077.848991467
Atomization free energy at 298.15 K (kcal/mol): -1001.729012222