Molecule SMILES: Cc1cc[nH]c(=O)c1F
Rotational constants A, B, C (GHz): 2.32219, 1.82656, 1.0289
Dipole moment mu (Debye): 4.929
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1082.6904
Zero-point vibrational energy (Hartree): 0.112988
Internal energy at 0 K (Hartree): -461.985925
Internal energy at 298.15 K (Hartree): -461.978051
Enthalpy at 298.15 K (Hartree): -461.977107
Free energy at 298.15 K (Hartree): -462.018617
Heat capacity at 298.15 K (cal/mol K): 29.312
Atomization energy at 0 K (kcal/mol): -1591.6671658651
Atomization energy at 298.15 K (kcal/mol): -1600.058216213
Atomization enthalpy at 298.15 K (kcal/mol): -1608.355140211
Atomization free energy at 298.15 K (kcal/mol): -1489.1918086201