Molecule SMILES: Cc1coc(c1C)C#N
Rotational constants A, B, C (GHz): 3.24433, 1.27474, 0.92565
Dipole moment mu (Debye): 5.2348
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1217.3981
Zero-point vibrational energy (Hartree): 0.124032
Internal energy at 0 K (Hartree): -400.807795
Internal energy at 298.15 K (Hartree): -400.799089
Enthalpy at 298.15 K (Hartree): -400.798145
Free energy at 298.15 K (Hartree): -400.841258
Heat capacity at 298.15 K (cal/mol K): 31.191
Atomization energy at 0 K (kcal/mol): -1713.1246703601
Atomization energy at 298.15 K (kcal/mol): -1721.882813473
Atomization enthalpy at 298.15 K (kcal/mol): -1730.772733476
Atomization free energy at 298.15 K (kcal/mol): -1604.616441589