Molecule SMILES: CC1=C(F)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.37457, 1.86842, 1.05247
Dipole moment mu (Debye): 2.2653
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1685
Electronic spatial extent r2 (Bohr^2): 1036.6963
Zero-point vibrational energy (Hartree): 0.086527
Internal energy at 0 K (Hartree): -493.98621
Internal energy at 298.15 K (Hartree): -493.978224
Enthalpy at 298.15 K (Hartree): -493.977279
Free energy at 298.15 K (Hartree): -494.019127
Heat capacity at 298.15 K (cal/mol K): 28.631
Atomization energy at 0 K (kcal/mol): -1294.6376632421
Atomization energy at 298.15 K (kcal/mol): -1301.1800720761
Atomization enthalpy at 298.15 K (kcal/mol): -1308.2903765551
Atomization free energy at 298.15 K (kcal/mol): -1205.0582434561