Molecule SMILES: CC1=CN=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.19248, 1.38035, 0.9695
Dipole moment mu (Debye): 3.8033
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1140.2982
Zero-point vibrational energy (Hartree): 0.113608
Internal energy at 0 K (Hartree): -458.139638
Internal energy at 298.15 K (Hartree): -458.131894
Enthalpy at 298.15 K (Hartree): -458.13095
Free energy at 298.15 K (Hartree): -458.171937
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1527.248346943
Atomization energy at 298.15 K (kcal/mol): -1535.720345952
Atomization enthalpy at 298.15 K (kcal/mol): -1544.01726995
Atomization free energy at 298.15 K (kcal/mol): -1424.166188495