Molecule SMILES: CC1=NNC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.08002, 1.37411, 0.95582
Dipole moment mu (Debye): 2.9261
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1157.0746
Zero-point vibrational energy (Hartree): 0.113028
Internal energy at 0 K (Hartree): -458.107719
Internal energy at 298.15 K (Hartree): -458.099885
Enthalpy at 298.15 K (Hartree): -458.098941
Free energy at 298.15 K (Hartree): -458.140125
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1507.218887172
Atomization energy at 298.15 K (kcal/mol): -1515.634410371
Atomization enthalpy at 298.15 K (kcal/mol): -1523.931334369
Atomization free energy at 298.15 K (kcal/mol): -1404.203872187