Molecule SMILES: Cc1c(cc([nH]1)O)C#N
Rotational constants A, B, C (GHz): 3.04805, 1.23037, 0.88137
Dipole moment mu (Debye): 5.7252
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1232.7335
Zero-point vibrational energy (Hartree): 0.113184
Internal energy at 0 K (Hartree): -416.871611
Internal energy at 298.15 K (Hartree): -416.863002
Enthalpy at 298.15 K (Hartree): -416.862058
Free energy at 298.15 K (Hartree): -416.904792
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1604.56561336
Atomization energy at 298.15 K (kcal/mol): -1612.4954445931
Atomization enthalpy at 298.15 K (kcal/mol): -1620.792368591
Atomization free energy at 298.15 K (kcal/mol): -1502.257801018