Molecule SMILES: CC1=CC(=N)NC(F)=N1
Rotational constants A, B, C (GHz): 1.94711, 1.84245, 0.95222
Dipole moment mu (Debye): 1.3079
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1154.8287
Zero-point vibrational energy (Hartree): 0.11346
Internal energy at 0 K (Hartree): -458.149385
Internal energy at 298.15 K (Hartree): -458.141672
Enthalpy at 298.15 K (Hartree): -458.140728
Free energy at 298.15 K (Hartree): -458.181673
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1533.364677166
Atomization energy at 298.15 K (kcal/mol): -1541.8561289541
Atomization enthalpy at 298.15 K (kcal/mol): -1550.1530529521
Atomization free energy at 298.15 K (kcal/mol): -1430.2756161191