Molecule SMILES: Cc1c(cccc1F)O
Rotational constants A, B, C (GHz): 2.27507, 1.77696, 1.00397
Dipole moment mu (Debye): 1.0482
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1106.167
Zero-point vibrational energy (Hartree): 0.124042
Internal energy at 0 K (Hartree): -445.928568
Internal energy at 298.15 K (Hartree): -445.920577
Enthalpy at 298.15 K (Hartree): -445.919633
Free energy at 298.15 K (Hartree): -445.960882
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1704.279303496
Atomization energy at 298.15 K (kcal/mol): -1713.4861155441
Atomization enthalpy at 298.15 K (kcal/mol): -1722.376035547
Atomization free energy at 298.15 K (kcal/mol): -1595.1893738821