Molecule SMILES: Cc1ncc(c(n1)N)F
Rotational constants A, B, C (GHz): 3.18258, 1.38716, 0.97224
Dipole moment mu (Debye): 2.4469
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1138.2276
Zero-point vibrational energy (Hartree): 0.112932
Internal energy at 0 K (Hartree): -458.162408
Internal energy at 298.15 K (Hartree): -458.154252
Enthalpy at 298.15 K (Hartree): -458.153307
Free energy at 298.15 K (Hartree): -458.195575
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1541.5367268731
Atomization energy at 298.15 K (kcal/mol): -1549.750192174
Atomization enthalpy at 298.15 K (kcal/mol): -1558.046488663
Atomization free energy at 298.15 K (kcal/mol): -1438.999246237