Molecule SMILES: Cc1cc([nH]c1CO)O
Rotational constants A, B, C (GHz): 2.19616, 1.3462, 0.87074
Dipole moment mu (Debye): 1.7853
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1311.4684
Zero-point vibrational energy (Hartree): 0.14711
Internal energy at 0 K (Hartree): -439.119613
Internal energy at 298.15 K (Hartree): -439.110042
Enthalpy at 298.15 K (Hartree): -439.109098
Free energy at 298.15 K (Hartree): -439.154216
Heat capacity at 298.15 K (cal/mol K): 34.978
Atomization energy at 0 K (kcal/mol): -1771.7747990451
Atomization energy at 298.15 K (kcal/mol): -1781.7666248521
Atomization enthalpy at 298.15 K (kcal/mol): -1791.8425368651
Atomization free energy at 298.15 K (kcal/mol): -1650.3549450901