Molecule SMILES: c1cnc(nc1F)O
Rotational constants A, B, C (GHz): 4.02136, 1.96347, 1.31931
Dipole moment mu (Debye): 2.7408
Isotropic polarizability alpha (Bohr^3): 54.62
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 810.5374
Zero-point vibrational energy (Hartree): 0.074182
Internal energy at 0 K (Hartree): -438.75726
Internal energy at 298.15 K (Hartree): -438.751526
Enthalpy at 298.15 K (Hartree): -438.750582
Free energy at 298.15 K (Hartree): -438.78725
Heat capacity at 298.15 K (cal/mol K): 21.713
Atomization energy at 0 K (kcal/mol): -1203.764319898
Atomization energy at 298.15 K (kcal/mol): -1209.942773512
Atomization enthalpy at 298.15 K (kcal/mol): -1215.868340999
Atomization free energy at 298.15 K (kcal/mol): -1128.468887479