Molecule SMILES: NC1=CC(F)=COC1=N
Rotational constants A, B, C (GHz): 3.15401, 1.36734, 0.95438
Dipole moment mu (Debye): 1.3101
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1114.8305
Zero-point vibrational energy (Hartree): 0.101273
Internal energy at 0 K (Hartree): -477.99816
Internal energy at 298.15 K (Hartree): -477.990651
Enthalpy at 298.15 K (Hartree): -477.989707
Free energy at 298.15 K (Hartree): -478.029963
Heat capacity at 298.15 K (cal/mol K): 29.441
Atomization energy at 0 K (kcal/mol): -1450.740567136
Atomization energy at 298.15 K (kcal/mol): -1458.4714780161
Atomization enthalpy at 298.15 K (kcal/mol): -1466.1754060091
Atomization free energy at 298.15 K (kcal/mol): -1354.084728357