Molecule SMILES: Cc1c(noc1C#N)C
Rotational constants A, B, C (GHz): 3.29738, 1.28318, 0.93443
Dipole moment mu (Debye): 4.8891
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1193.3284
Zero-point vibrational energy (Hartree): 0.111876
Internal energy at 0 K (Hartree): -416.830955
Internal energy at 298.15 K (Hartree): -416.822368
Enthalpy at 298.15 K (Hartree): -416.821424
Free energy at 298.15 K (Hartree): -416.864399
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1579.0536074561
Atomization energy at 298.15 K (kcal/mol): -1586.997243887
Atomization enthalpy at 298.15 K (kcal/mol): -1595.294167885
Atomization free energy at 298.15 K (kcal/mol): -1476.910829981