Molecule SMILES: c1cnc(oc1=O)F
Rotational constants A, B, C (GHz): 3.93181, 2.04814, 1.34665
Dipole moment mu (Debye): 2.3958
Isotropic polarizability alpha (Bohr^3): 51.72
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 786.0268
Zero-point vibrational energy (Hartree): 0.060836
Internal energy at 0 K (Hartree): -458.623936
Internal energy at 298.15 K (Hartree): -458.618107
Enthalpy at 298.15 K (Hartree): -458.617163
Free energy at 298.15 K (Hartree): -458.654188
Heat capacity at 298.15 K (cal/mol K): 21.23
Atomization energy at 0 K (kcal/mol): -1132.3732484771
Atomization energy at 298.15 K (kcal/mol): -1137.6035359921
Atomization enthalpy at 298.15 K (kcal/mol): -1142.936107474
Atomization free energy at 298.15 K (kcal/mol): -1063.979787549