Molecule SMILES: Cc1c(cnc(n1)N)F
Rotational constants A, B, C (GHz): 3.10773, 1.4027, 0.97274
Dipole moment mu (Debye): 1.22
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1131.5458
Zero-point vibrational energy (Hartree): 0.113057
Internal energy at 0 K (Hartree): -458.163763
Internal energy at 298.15 K (Hartree): -458.1557
Enthalpy at 298.15 K (Hartree): -458.154756
Free energy at 298.15 K (Hartree): -458.196631
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1542.387001568
Atomization energy at 298.15 K (kcal/mol): -1550.6588252061
Atomization enthalpy at 298.15 K (kcal/mol): -1558.955749204
Atomization free energy at 298.15 K (kcal/mol): -1439.6618957411