Molecule SMILES: Cc1cc(ccc1F)O
Rotational constants A, B, C (GHz): 3.05704, 1.29838, 0.91646
Dipole moment mu (Debye): 1.8919
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1195.4513
Zero-point vibrational energy (Hartree): 0.123818
Internal energy at 0 K (Hartree): -445.92758
Internal energy at 298.15 K (Hartree): -445.919468
Enthalpy at 298.15 K (Hartree): -445.918523
Free energy at 298.15 K (Hartree): -445.960313
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1703.6593246041
Atomization energy at 298.15 K (kcal/mol): -1712.790208063
Atomization enthalpy at 298.15 K (kcal/mol): -1721.679500557
Atomization free energy at 298.15 K (kcal/mol): -1594.832321261