Molecule SMILES: Cc1coccc1=O
Rotational constants A, B, C (GHz): 3.35093, 2.24755, 1.35641
Dipole moment mu (Debye): 3.3831
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 854.2167
Zero-point vibrational energy (Hartree): 0.108364
Internal energy at 0 K (Hartree): -382.593438
Internal energy at 298.15 K (Hartree): -382.586627
Enthalpy at 298.15 K (Hartree): -382.585683
Free energy at 298.15 K (Hartree): -382.624406
Heat capacity at 298.15 K (cal/mol K): 25.413
Atomization energy at 0 K (kcal/mol): -1494.73271309
Atomization energy at 298.15 K (kcal/mol): -1502.902252761
Atomization enthalpy at 298.15 K (kcal/mol): -1510.606808263
Atomization free energy at 298.15 K (kcal/mol): -1400.523531902