Molecule SMILES: Cc1ncc(o1)C#N
Rotational constants A, B, C (GHz): 6.39015, 1.38778, 1.14831
Dipole moment mu (Debye): 3.6381
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 962.849
Zero-point vibrational energy (Hartree): 0.084757
Internal energy at 0 K (Hartree): -377.576096
Internal energy at 298.15 K (Hartree): -377.569205
Enthalpy at 298.15 K (Hartree): -377.56826
Free energy at 298.15 K (Hartree): -377.607603
Heat capacity at 298.15 K (cal/mol K): 24.037
Atomization energy at 0 K (kcal/mol): -1323.317962087
Atomization energy at 298.15 K (kcal/mol): -1329.6595680411
Atomization enthalpy at 298.15 K (kcal/mol): -1336.177504024
Atomization free energy at 298.15 K (kcal/mol): -1242.457779856