Molecule SMILES: Cc1cc(cnc1)C=O
Rotational constants A, B, C (GHz): 3.69781, 1.13678, 0.87419
Dipole moment mu (Debye): 4.2514
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1272.5923
Zero-point vibrational energy (Hartree): 0.125134
Internal energy at 0 K (Hartree): -400.826734
Internal energy at 298.15 K (Hartree): -400.818651
Enthalpy at 298.15 K (Hartree): -400.817707
Free energy at 298.15 K (Hartree): -400.860298
Heat capacity at 298.15 K (cal/mol K): 29.008
Atomization energy at 0 K (kcal/mol): -1725.0090633111
Atomization energy at 298.15 K (kcal/mol): -1734.1581445311
Atomization enthalpy at 298.15 K (kcal/mol): -1743.048064534
Atomization free energy at 298.15 K (kcal/mol): -1616.5642129491