Molecule SMILES: Cc1c(onn1)CC#N
Rotational constants A, B, C (GHz): 3.25709, 1.26224, 0.93963
Dipole moment mu (Debye): 2.0191
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1157.6035
Zero-point vibrational energy (Hartree): 0.099844
Internal energy at 0 K (Hartree): -432.864722
Internal energy at 298.15 K (Hartree): -432.85633
Enthalpy at 298.15 K (Hartree): -432.855386
Free energy at 298.15 K (Hartree): -432.899372
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1451.638532515
Atomization energy at 298.15 K (kcal/mol): -1458.8153529481
Atomization enthalpy at 298.15 K (kcal/mol): -1466.5192809411
Atomization free energy at 298.15 K (kcal/mol): -1356.6299048611