Molecule SMILES: c1ccc(c(c1)C=O)F
Rotational constants A, B, C (GHz): 3.08147, 1.47736, 0.9986
Dipole moment mu (Debye): 4.1743
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1087.8572
Zero-point vibrational energy (Hartree): 0.101516
Internal energy at 0 K (Hartree): -444.729329
Internal energy at 298.15 K (Hartree): -444.722214
Enthalpy at 298.15 K (Hartree): -444.72127
Free energy at 298.15 K (Hartree): -444.761161
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1579.5976577591
Atomization energy at 298.15 K (kcal/mol): -1587.5770622031
Atomization enthalpy at 298.15 K (kcal/mol): -1595.280990196
Atomization free energy at 298.15 K (kcal/mol): -1483.5762305791