Molecule SMILES: Cc1cnc(nc1F)O
Rotational constants A, B, C (GHz): 3.17239, 1.4116, 0.98284
Dipole moment mu (Debye): 1.8424
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1109.5121
Zero-point vibrational energy (Hartree): 0.101635
Internal energy at 0 K (Hartree): -478.051809
Internal energy at 298.15 K (Hartree): -478.044284
Enthalpy at 298.15 K (Hartree): -478.04334
Free energy at 298.15 K (Hartree): -478.084107
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1484.405797477
Atomization energy at 298.15 K (kcal/mol): -1492.126668213
Atomization enthalpy at 298.15 K (kcal/mol): -1499.8305962061
Atomization free energy at 298.15 K (kcal/mol): -1388.060575653