Molecule SMILES: Cc1cc(oc1N)C#N
Rotational constants A, B, C (GHz): 3.67559, 1.11582, 0.86129
Dipole moment mu (Debye): 6.3835
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1274.2522
Zero-point vibrational energy (Hartree): 0.112826
Internal energy at 0 K (Hartree): -416.859114
Internal energy at 298.15 K (Hartree): -416.850364
Enthalpy at 298.15 K (Hartree): -416.84942
Free energy at 298.15 K (Hartree): -416.893136
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1596.723633387
Atomization energy at 298.15 K (kcal/mol): -1604.564985851
Atomization enthalpy at 298.15 K (kcal/mol): -1612.861909849
Atomization free energy at 298.15 K (kcal/mol): -1494.9435561141