Molecule SMILES: Cc1ccc(nc1F)O
Rotational constants A, B, C (GHz): 3.1178, 1.3776, 0.9611
Dipole moment mu (Debye): 1.5673
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1145.5842
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -461.997392
Internal energy at 298.15 K (Hartree): -461.989659
Enthalpy at 298.15 K (Hartree): -461.988715
Free energy at 298.15 K (Hartree): -462.029873
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1598.8628115681
Atomization energy at 298.15 K (kcal/mol): -1607.3423406851
Atomization enthalpy at 298.15 K (kcal/mol): -1615.6392646831
Atomization free energy at 298.15 K (kcal/mol): -1496.2550499241