Molecule SMILES: NC12C3C1N1C3C21C#N
Rotational constants A, B, C (GHz): 2.99417, 1.6832, 1.27193
Dipole moment mu (Debye): 6.1166
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 956.5503
Zero-point vibrational energy (Hartree): 0.100697
Internal energy at 0 K (Hartree): -395.606334
Internal energy at 298.15 K (Hartree): -395.598945
Enthalpy at 298.15 K (Hartree): -395.598001
Free energy at 298.15 K (Hartree): -395.638087
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1426.173589786
Atomization energy at 298.15 K (kcal/mol): -1433.9804292551
Atomization enthalpy at 298.15 K (kcal/mol): -1441.684357248
Atomization free energy at 298.15 K (kcal/mol): -1329.603092231