Molecule SMILES: CC1=C(F)C(=N)N=CN1
Rotational constants A, B, C (GHz): 2.36332, 1.84936, 1.04427
Dipole moment mu (Debye): 6.6534
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1071.0846
Zero-point vibrational energy (Hartree): 0.113438
Internal energy at 0 K (Hartree): -458.129784
Internal energy at 298.15 K (Hartree): -458.121799
Enthalpy at 298.15 K (Hartree): -458.120855
Free energy at 298.15 K (Hartree): -458.16237
Heat capacity at 298.15 K (cal/mol K): 29.625
Atomization energy at 0 K (kcal/mol): -1521.064873257
Atomization energy at 298.15 K (kcal/mol): -1529.3856425971
Atomization enthalpy at 298.15 K (kcal/mol): -1537.6825665951
Atomization free energy at 298.15 K (kcal/mol): -1418.1628098921