Molecule SMILES: Cc1cc(c[nH]c1=O)O
Rotational constants A, B, C (GHz): 3.03222, 1.36327, 0.94587
Dipole moment mu (Debye): 4.0578
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1178.5043
Zero-point vibrational energy (Hartree): 0.125093
Internal energy at 0 K (Hartree): -437.960432
Internal energy at 298.15 K (Hartree): -437.952229
Enthalpy at 298.15 K (Hartree): -437.951285
Free energy at 298.15 K (Hartree): -437.99297
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1672.2299088301
Atomization energy at 298.15 K (kcal/mol): -1681.303061461
Atomization enthalpy at 298.15 K (kcal/mol): -1690.192981464
Atomization free energy at 298.15 K (kcal/mol): -1562.885210562