Molecule SMILES: c1coccc1=O
Rotational constants A, B, C (GHz): 5.89605, 2.71273, 1.85792
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 54.33
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 617.7884
Zero-point vibrational energy (Hartree): 0.080615
Internal energy at 0 K (Hartree): -343.296547
Internal energy at 298.15 K (Hartree): -343.291344
Enthalpy at 298.15 K (Hartree): -343.2904
Free energy at 298.15 K (Hartree): -343.325521
Heat capacity at 298.15 K (cal/mol K): 19.508
Atomization energy at 0 K (kcal/mol): -1212.621609433
Atomization energy at 298.15 K (kcal/mol): -1219.133897835
Atomization enthalpy at 298.15 K (kcal/mol): -1225.060092831
Atomization free energy at 298.15 K (kcal/mol): -1139.659255476