Molecule SMILES: Cc1cc(nc(c1)F)O
Rotational constants A, B, C (GHz): 1.94289, 1.75634, 0.92775
Dipole moment mu (Debye): 2.0178
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1176.1616
Zero-point vibrational energy (Hartree): 0.112805
Internal energy at 0 K (Hartree): -461.998485
Internal energy at 298.15 K (Hartree): -461.990682
Enthalpy at 298.15 K (Hartree): -461.989738
Free energy at 298.15 K (Hartree): -462.031668
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1599.548678905
Atomization energy at 298.15 K (kcal/mol): -1607.984282392
Atomization enthalpy at 298.15 K (kcal/mol): -1616.2812063901
Atomization free energy at 298.15 K (kcal/mol): -1497.3814285791