Molecule SMILES: Cc1cc(cc(c1)F)O
Rotational constants A, B, C (GHz): 1.79887, 1.75938, 0.89437
Dipole moment mu (Debye): 0.6253
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1224.4809
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -445.928827
Internal energy at 298.15 K (Hartree): -445.92065
Enthalpy at 298.15 K (Hartree): -445.919705
Free energy at 298.15 K (Hartree): -445.962425
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1704.4418283271
Atomization energy at 298.15 K (kcal/mol): -1713.5319237011
Atomization enthalpy at 298.15 K (kcal/mol): -1722.4212161951
Atomization free energy at 298.15 K (kcal/mol): -1596.1576202691