Molecule SMILES: CCc1cncnc1F
Rotational constants A, B, C (GHz): 2.8181, 1.45864, 1.03463
Dipole moment mu (Debye): 2.3586
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1127.5917
Zero-point vibrational energy (Hartree): 0.125509
Internal energy at 0 K (Hartree): -442.101357
Internal energy at 298.15 K (Hartree): -442.0936
Enthalpy at 298.15 K (Hartree): -442.092656
Free energy at 298.15 K (Hartree): -442.134094
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1651.830846258
Atomization energy at 298.15 K (kcal/mol): -1661.183867903
Atomization enthalpy at 298.15 K (kcal/mol): -1670.073787906
Atomization free energy at 298.15 K (kcal/mol): -1542.6461627851