Molecule SMILES: CCc1ncc(o1)C#N
Rotational constants A, B, C (GHz): 3.95801, 1.01411, 0.84707
Dipole moment mu (Debye): 3.7208
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1324.3455
Zero-point vibrational energy (Hartree): 0.113488
Internal energy at 0 K (Hartree): -416.864185
Internal energy at 298.15 K (Hartree): -416.856024
Enthalpy at 298.15 K (Hartree): -416.85508
Free energy at 298.15 K (Hartree): -416.898022
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1599.9057315261
Atomization energy at 298.15 K (kcal/mol): -1608.116686791
Atomization enthalpy at 298.15 K (kcal/mol): -1616.413610789
Atomization free energy at 298.15 K (kcal/mol): -1498.0095650881