Molecule SMILES: Cc1cnc(cc1F)O
Rotational constants A, B, C (GHz): 3.14897, 1.338, 0.94449
Dipole moment mu (Debye): 0.9615
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1158.5409
Zero-point vibrational energy (Hartree): 0.113029
Internal energy at 0 K (Hartree): -461.991248
Internal energy at 298.15 K (Hartree): -461.983549
Enthalpy at 298.15 K (Hartree): -461.982605
Free energy at 298.15 K (Hartree): -462.023521
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1595.007396272
Atomization energy at 298.15 K (kcal/mol): -1603.508260695
Atomization enthalpy at 298.15 K (kcal/mol): -1611.805184693
Atomization free energy at 298.15 K (kcal/mol): -1492.269112756