Molecule SMILES: CC1=C(F)C(=N)NC=N1
Rotational constants A, B, C (GHz): 2.36486, 1.85214, 1.04537
Dipole moment mu (Debye): 3.681
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1070.8734
Zero-point vibrational energy (Hartree): 0.113439
Internal energy at 0 K (Hartree): -458.134533
Internal energy at 298.15 K (Hartree): -458.126694
Enthalpy at 298.15 K (Hartree): -458.12575
Free energy at 298.15 K (Hartree): -458.167003
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1524.044913498
Atomization energy at 298.15 K (kcal/mol): -1532.457299152
Atomization enthalpy at 298.15 K (kcal/mol): -1540.75422315
Atomization free energy at 298.15 K (kcal/mol): -1421.0700590891