Molecule SMILES: Cc1cc(c[nH]c1=O)F
Rotational constants A, B, C (GHz): 3.03829, 1.33225, 0.9314
Dipole moment mu (Debye): 2.1971
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1158.9233
Zero-point vibrational energy (Hartree): 0.112937
Internal energy at 0 K (Hartree): -461.984852
Internal energy at 298.15 K (Hartree): -461.977114
Enthalpy at 298.15 K (Hartree): -461.976169
Free energy at 298.15 K (Hartree): -462.017136
Heat capacity at 298.15 K (cal/mol K): 29.308
Atomization energy at 0 K (kcal/mol): -1590.993848708
Atomization energy at 298.15 K (kcal/mol): -1599.47024028
Atomization enthalpy at 298.15 K (kcal/mol): -1607.7665367691
Atomization free energy at 298.15 K (kcal/mol): -1488.2624677911