Molecule SMILES: c1cccc(=O)cc1
Rotational constants A, B, C (GHz): 3.75145, 2.02296, 1.31425
Dipole moment mu (Debye): 4.2873
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0798
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 871.8825
Zero-point vibrational energy (Hartree): 0.110156
Internal energy at 0 K (Hartree): -345.450882
Internal energy at 298.15 K (Hartree): -345.444584
Enthalpy at 298.15 K (Hartree): -345.44364
Free energy at 298.15 K (Hartree): -345.481585
Heat capacity at 298.15 K (cal/mol K): 23.994
Atomization energy at 0 K (kcal/mol): -1541.953392849
Atomization energy at 298.15 K (kcal/mol): -1550.4454721461
Atomization enthalpy at 298.15 K (kcal/mol): -1558.150027648
Atomization free energy at 298.15 K (kcal/mol): -1447.8339454481