Molecule SMILES: CC1=CNN=C(F)C1=N
Rotational constants A, B, C (GHz): 2.44715, 1.7552, 1.02851
Dipole moment mu (Debye): 4.2095
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1078.2478
Zero-point vibrational energy (Hartree): 0.113618
Internal energy at 0 K (Hartree): -458.109016
Internal energy at 298.15 K (Hartree): -458.101222
Enthalpy at 298.15 K (Hartree): -458.100277
Free energy at 298.15 K (Hartree): -458.141247
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1508.032766345
Atomization energy at 298.15 K (kcal/mol): -1516.473389904
Atomization enthalpy at 298.15 K (kcal/mol): -1524.769686393
Atomization free energy at 298.15 K (kcal/mol): -1404.907937285