Molecule SMILES: CC1=NNC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.44361, 1.74257, 1.02353
Dipole moment mu (Debye): 4.0438
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1079.9264
Zero-point vibrational energy (Hartree): 0.113307
Internal energy at 0 K (Hartree): -458.102689
Internal energy at 298.15 K (Hartree): -458.094861
Enthalpy at 298.15 K (Hartree): -458.093917
Free energy at 298.15 K (Hartree): -458.134941
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1504.062516902
Atomization energy at 298.15 K (kcal/mol): -1512.481805155
Atomization enthalpy at 298.15 K (kcal/mol): -1520.778729153
Atomization free energy at 298.15 K (kcal/mol): -1400.950865531