Molecule SMILES: c1ccc(cc1)O
Rotational constants A, B, C (GHz): 5.67429, 2.62513, 1.79479
Dipole moment mu (Debye): 1.255
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 662.6765
Zero-point vibrational energy (Hartree): 0.104479
Internal energy at 0 K (Hartree): -307.387663
Internal energy at 298.15 K (Hartree): -307.382167
Enthalpy at 298.15 K (Hartree): -307.381222
Free energy at 298.15 K (Hartree): -307.416622
Heat capacity at 298.15 K (cal/mol K): 21.832
Atomization energy at 0 K (kcal/mol): -1406.130952326
Atomization energy at 298.15 K (kcal/mol): -1414.237113588
Atomization enthalpy at 298.15 K (kcal/mol): -1421.348673085
Atomization free energy at 298.15 K (kcal/mol): -1320.044247634