Molecule SMILES: Cc1ccc(=O)[nH]c1O
Rotational constants A, B, C (GHz): 3.08667, 1.37992, 0.95926
Dipole moment mu (Debye): 3.8335
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1168.2699
Zero-point vibrational energy (Hartree): 0.124595
Internal energy at 0 K (Hartree): -437.964759
Internal energy at 298.15 K (Hartree): -437.956205
Enthalpy at 298.15 K (Hartree): -437.95526
Free energy at 298.15 K (Hartree): -437.99853
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1674.9451402731
Atomization energy at 298.15 K (kcal/mol): -1683.798037245
Atomization enthalpy at 298.15 K (kcal/mol): -1692.687329739
Atomization free energy at 298.15 K (kcal/mol): -1566.3741606021