Molecule SMILES: Cc1c(c(c[nH]1)O)C#N
Rotational constants A, B, C (GHz): 2.01061, 1.87869, 0.97713
Dipole moment mu (Debye): 5.3014
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1135.8645
Zero-point vibrational energy (Hartree): 0.113233
Internal energy at 0 K (Hartree): -416.869735
Internal energy at 298.15 K (Hartree): -416.861058
Enthalpy at 298.15 K (Hartree): -416.860114
Free energy at 298.15 K (Hartree): -416.903347
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1603.388406476
Atomization energy at 298.15 K (kcal/mol): -1611.2755670971
Atomization enthalpy at 298.15 K (kcal/mol): -1619.5724910951
Atomization free energy at 298.15 K (kcal/mol): -1501.351050513