Molecule SMILES: CN1C2C=CC(C#N)C12
Rotational constants A, B, C (GHz): 2.72173, 1.59507, 1.30551
Dipole moment mu (Debye): 3.8216
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1007.1064
Zero-point vibrational energy (Hartree): 0.136975
Internal energy at 0 K (Hartree): -380.85532
Internal energy at 298.15 K (Hartree): -380.847508
Enthalpy at 298.15 K (Hartree): -380.846564
Free energy at 298.15 K (Hartree): -380.887526
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1730.67609709
Atomization energy at 298.15 K (kcal/mol): -1740.8837859931
Atomization enthalpy at 298.15 K (kcal/mol): -1750.366702001
Atomization free energy at 298.15 K (kcal/mol): -1614.641525373