Molecule SMILES: Cc1c(ccc(n1)O)F
Rotational constants A, B, C (GHz): 3.05496, 1.37496, 0.95377
Dipole moment mu (Debye): 0.0031
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1142.7841
Zero-point vibrational energy (Hartree): 0.112502
Internal energy at 0 K (Hartree): -461.989316
Internal energy at 298.15 K (Hartree): -461.981452
Enthalpy at 298.15 K (Hartree): -461.980508
Free energy at 298.15 K (Hartree): -462.022391
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1593.795048884
Atomization energy at 298.15 K (kcal/mol): -1602.192374322
Atomization enthalpy at 298.15 K (kcal/mol): -1610.48929832
Atomization free energy at 298.15 K (kcal/mol): -1491.560027586