Molecule SMILES: c1cc(c(nc1)C#N)O
Rotational constants A, B, C (GHz): 3.10335, 1.56424, 1.04002
Dipole moment mu (Debye): 4.2958
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1044.515
Zero-point vibrational energy (Hartree): 0.091679
Internal energy at 0 K (Hartree): -415.682652
Internal energy at 298.15 K (Hartree): -415.675675
Enthalpy at 298.15 K (Hartree): -415.674731
Free energy at 298.15 K (Hartree): -415.71416
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1486.3347601431
Atomization energy at 298.15 K (kcal/mol): -1493.5115805761
Atomization enthalpy at 298.15 K (kcal/mol): -1500.622512564
Atomization free energy at 298.15 K (kcal/mol): -1396.3480870161