Molecule SMILES: Cc1ccccc1C=O
Rotational constants A, B, C (GHz): 2.48768, 1.56297, 0.96563
Dipole moment mu (Debye): 3.2543
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1177.3012
Zero-point vibrational energy (Hartree): 0.137293
Internal energy at 0 K (Hartree): -384.777716
Internal energy at 298.15 K (Hartree): -384.769785
Enthalpy at 298.15 K (Hartree): -384.768841
Free energy at 298.15 K (Hartree): -384.810229
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1842.8539984931
Atomization energy at 298.15 K (kcal/mol): -1852.9876413341
Atomization enthalpy at 298.15 K (kcal/mol): -1862.470557342
Atomization free energy at 298.15 K (kcal/mol): -1727.3722622051