Molecule SMILES: CC1=NON=C(F)C1=N
Rotational constants A, B, C (GHz): 2.51872, 1.75617, 1.04133
Dipole moment mu (Debye): 1.8633
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1039.3437
Zero-point vibrational energy (Hartree): 0.087497
Internal energy at 0 K (Hartree): -493.96401
Internal energy at 298.15 K (Hartree): -493.956473
Enthalpy at 298.15 K (Hartree): -493.955529
Free energy at 298.15 K (Hartree): -493.996212
Heat capacity at 298.15 K (cal/mol K): 27.926
Atomization energy at 0 K (kcal/mol): -1280.706963442
Atomization energy at 298.15 K (kcal/mol): -1287.5311238171
Atomization enthalpy at 298.15 K (kcal/mol): -1294.6420558051
Atomization free energy at 298.15 K (kcal/mol): -1190.678874721