Molecule SMILES: NC1=CNN=C(F)C1=N
Rotational constants A, B, C (GHz): 2.45599, 1.80959, 1.04283
Dipole moment mu (Debye): 4.3616
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1038.5362
Zero-point vibrational energy (Hartree): 0.102817
Internal energy at 0 K (Hartree): -474.160362
Internal energy at 298.15 K (Hartree): -474.152837
Enthalpy at 298.15 K (Hartree): -474.151893
Free energy at 298.15 K (Hartree): -474.192087
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1391.648672115
Atomization energy at 298.15 K (kcal/mol): -1399.368915342
Atomization enthalpy at 298.15 K (kcal/mol): -1407.072843335
Atomization free energy at 298.15 K (kcal/mol): -1294.583697468