Molecule SMILES: Cc1cccc(=O)o1
Rotational constants A, B, C (GHz): 3.61574, 2.02122, 1.30697
Dipole moment mu (Debye): 4.5242
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 888.3413
Zero-point vibrational energy (Hartree): 0.107709
Internal energy at 0 K (Hartree): -382.612683
Internal energy at 298.15 K (Hartree): -382.605818
Enthalpy at 298.15 K (Hartree): -382.604874
Free energy at 298.15 K (Hartree): -382.643764
Heat capacity at 298.15 K (cal/mol K): 25.633
Atomization energy at 0 K (kcal/mol): -1506.8091237951
Atomization energy at 298.15 K (kcal/mol): -1514.9447779801
Atomization enthalpy at 298.15 K (kcal/mol): -1522.649333482
Atomization free energy at 298.15 K (kcal/mol): -1412.670851124