Molecule SMILES: Cc1cncnc1F
Rotational constants A, B, C (GHz): 3.36831, 2.31247, 1.38283
Dipole moment mu (Debye): 2.3275
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 820.8051
Zero-point vibrational energy (Hartree): 0.096767
Internal energy at 0 K (Hartree): -402.813357
Internal energy at 298.15 K (Hartree): -402.80682
Enthalpy at 298.15 K (Hartree): -402.805876
Free energy at 298.15 K (Hartree): -402.844235
Heat capacity at 298.15 K (cal/mol K): 23.793
Atomization energy at 0 K (kcal/mol): -1375.29892512
Atomization energy at 298.15 K (kcal/mol): -1382.7512220041
Atomization enthalpy at 298.15 K (kcal/mol): -1389.862781501
Atomization free energy at 298.15 K (kcal/mol): -1287.4457825931