Molecule SMILES: NC1=CNC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.36888, 1.78865, 1.02019
Dipole moment mu (Debye): 5.0585
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1708
Electronic spatial extent r2 (Bohr^2): 1071.5928
Zero-point vibrational energy (Hartree): 0.114493
Internal energy at 0 K (Hartree): -458.123671
Internal energy at 298.15 K (Hartree): -458.115909
Enthalpy at 298.15 K (Hartree): -458.114965
Free energy at 298.15 K (Hartree): -458.155533
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1517.22891074
Atomization energy at 298.15 K (kcal/mol): -1525.689614587
Atomization enthalpy at 298.15 K (kcal/mol): -1533.986538585
Atomization free energy at 298.15 K (kcal/mol): -1413.872530859