Molecule SMILES: CC1=CC(F)=NNC1=N
Rotational constants A, B, C (GHz): 3.09052, 1.36219, 0.95092
Dipole moment mu (Debye): 0.3989
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1144.3954
Zero-point vibrational energy (Hartree): 0.113164
Internal energy at 0 K (Hartree): -458.113444
Internal energy at 298.15 K (Hartree): -458.105694
Enthalpy at 298.15 K (Hartree): -458.10475
Free energy at 298.15 K (Hartree): -458.14571
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1510.811376197
Atomization energy at 298.15 K (kcal/mol): -1519.2796101521
Atomization enthalpy at 298.15 K (kcal/mol): -1527.5765341501
Atomization free energy at 298.15 K (kcal/mol): -1407.7085099521