Molecule SMILES: Cc1ccc(cn1)C=O
Rotational constants A, B, C (GHz): 5.05034, 1.01599, 0.85026
Dipole moment mu (Debye): 3.9548
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1307.3791
Zero-point vibrational energy (Hartree): 0.125034
Internal energy at 0 K (Hartree): -400.830001
Internal energy at 298.15 K (Hartree): -400.821965
Enthalpy at 298.15 K (Hartree): -400.821021
Free energy at 298.15 K (Hartree): -400.863251
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1727.059135214
Atomization energy at 298.15 K (kcal/mol): -1736.237709357
Atomization enthalpy at 298.15 K (kcal/mol): -1745.12762936
Atomization free energy at 298.15 K (kcal/mol): -1618.417247026