Molecule SMILES: Cc1cc(ccn1)C=O
Rotational constants A, B, C (GHz): 3.82543, 1.12319, 0.87294
Dipole moment mu (Debye): 2.0932
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1272.0297
Zero-point vibrational energy (Hartree): 0.12498
Internal energy at 0 K (Hartree): -400.828332
Internal energy at 298.15 K (Hartree): -400.820276
Enthalpy at 298.15 K (Hartree): -400.819331
Free energy at 298.15 K (Hartree): -400.861789
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1726.0118226931
Atomization energy at 298.15 K (kcal/mol): -1735.177846656
Atomization enthalpy at 298.15 K (kcal/mol): -1744.06713915
Atomization free energy at 298.15 K (kcal/mol): -1617.499828868