Molecule SMILES: Cc1ccccc(=O)c1
Rotational constants A, B, C (GHz): 2.31711, 1.61581, 0.9576
Dipole moment mu (Debye): 4.5083
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 1195.6127
Zero-point vibrational energy (Hartree): 0.137576
Internal energy at 0 K (Hartree): -384.744243
Internal energy at 298.15 K (Hartree): -384.736305
Enthalpy at 298.15 K (Hartree): -384.735361
Free energy at 298.15 K (Hartree): -384.777062
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1821.849389736
Atomization energy at 298.15 K (kcal/mol): -1831.9786400141
Atomization enthalpy at 298.15 K (kcal/mol): -1841.461556022
Atomization free energy at 298.15 K (kcal/mol): -1706.559671202