Molecule SMILES: Cc1cccc(c1)O
Rotational constants A, B, C (GHz): 3.67322, 1.79568, 1.21517
Dipole moment mu (Debye): 1.5168
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 967.309
Zero-point vibrational energy (Hartree): 0.131796
Internal energy at 0 K (Hartree): -346.681578
Internal energy at 298.15 K (Hartree): -346.674252
Enthalpy at 298.15 K (Hartree): -346.673308
Free energy at 298.15 K (Hartree): -346.713486
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1686.3745891991
Atomization energy at 298.15 K (kcal/mol): -1695.9986947321
Atomization enthalpy at 298.15 K (kcal/mol): -1704.889242244
Atomization free energy at 298.15 K (kcal/mol): -1579.640328371