Molecule SMILES: CCc1cnc(o1)C#N
Rotational constants A, B, C (GHz): 3.89564, 1.02132, 0.84803
Dipole moment mu (Debye): 5.5507
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1323.3298
Zero-point vibrational energy (Hartree): 0.113332
Internal energy at 0 K (Hartree): -416.858
Internal energy at 298.15 K (Hartree): -416.849867
Enthalpy at 298.15 K (Hartree): -416.848923
Free energy at 298.15 K (Hartree): -416.891552
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1596.024588361
Atomization energy at 298.15 K (kcal/mol): -1604.2531138781
Atomization enthalpy at 298.15 K (kcal/mol): -1612.5500378761
Atomization free energy at 298.15 K (kcal/mol): -1493.949581858