Molecule SMILES: Cc1ccc(c(n1)F)O
Rotational constants A, B, C (GHz): 3.13813, 1.36917, 0.9589
Dipole moment mu (Debye): 1.4641
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1154.6925
Zero-point vibrational energy (Hartree): 0.112518
Internal energy at 0 K (Hartree): -461.985396
Internal energy at 298.15 K (Hartree): -461.977562
Enthalpy at 298.15 K (Hartree): -461.976618
Free energy at 298.15 K (Hartree): -462.017943
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1591.3352136041
Atomization energy at 298.15 K (kcal/mol): -1599.751364312
Atomization enthalpy at 298.15 K (kcal/mol): -1608.0482883101
Atomization free energy at 298.15 K (kcal/mol): -1488.768867554