Molecule SMILES: c1cnc(c(c1F)N)O
Rotational constants A, B, C (GHz): 2.413, 1.81483, 1.03686
Dipole moment mu (Debye): 1.1745
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1040.9943
Zero-point vibrational energy (Hartree): 0.102317
Internal energy at 0 K (Hartree): -478.039384
Internal energy at 298.15 K (Hartree): -478.031982
Enthalpy at 298.15 K (Hartree): -478.031038
Free energy at 298.15 K (Hartree): -478.070949
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1476.608998152
Atomization energy at 298.15 K (kcal/mol): -1484.4070524951
Atomization enthalpy at 298.15 K (kcal/mol): -1492.110980488
Atomization free energy at 298.15 K (kcal/mol): -1379.803812231