Molecule SMILES: CN=c1cconc1F
Rotational constants A, B, C (GHz): 3.14686, 1.46864, 1.0076
Dipole moment mu (Debye): 1.5068
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1092.4972
Zero-point vibrational energy (Hartree): 0.099552
Internal energy at 0 K (Hartree): -477.933211
Internal energy at 298.15 K (Hartree): -477.925399
Enthalpy at 298.15 K (Hartree): -477.924455
Free energy at 298.15 K (Hartree): -477.966211
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1409.984485095
Atomization energy at 298.15 K (kcal/mol): -1417.5252607481
Atomization enthalpy at 298.15 K (kcal/mol): -1425.2291887411
Atomization free energy at 298.15 K (kcal/mol): -1314.079774589