Molecule SMILES: Cc1ccccc(=O)n1
Rotational constants A, B, C (GHz): 2.39572, 1.70787, 1.08972
Dipole moment mu (Debye): 4.8851
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1099.1808
Zero-point vibrational energy (Hartree): 0.12494
Internal energy at 0 K (Hartree): -400.796506
Internal energy at 298.15 K (Hartree): -400.788645
Enthalpy at 298.15 K (Hartree): -400.787701
Free energy at 298.15 K (Hartree): -400.828999
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1706.040721259
Atomization energy at 298.15 K (kcal/mol): -1715.329109477
Atomization enthalpy at 298.15 K (kcal/mol): -1724.21902948
Atomization free energy at 298.15 K (kcal/mol): -1596.923808758