Molecule SMILES: CC1=C(F)ON=NC1=N
Rotational constants A, B, C (GHz): 2.00679, 1.00051, 0.72481
Dipole moment mu (Debye): 3.6522
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1466.6264
Zero-point vibrational energy (Hartree): 0.081637
Internal energy at 0 K (Hartree): -494.092871
Internal energy at 298.15 K (Hartree): -494.081458
Enthalpy at 298.15 K (Hartree): -494.080514
Free energy at 298.15 K (Hartree): -494.135047
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1361.568400691
Atomization energy at 298.15 K (kcal/mol): -1365.960336182
Atomization enthalpy at 298.15 K (kcal/mol): -1373.07126817
Atomization free energy at 298.15 K (kcal/mol): -1277.799086736