Molecule SMILES: NC1=COC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.03472, 1.39377, 0.95661
Dipole moment mu (Debye): 4.8282
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1127.5427
Zero-point vibrational energy (Hartree): 0.101105
Internal energy at 0 K (Hartree): -477.986745
Internal energy at 298.15 K (Hartree): -477.979087
Enthalpy at 298.15 K (Hartree): -477.978142
Free energy at 298.15 K (Hartree): -478.018853
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1443.577551901
Atomization energy at 298.15 K (kcal/mol): -1451.2149639401
Atomization enthalpy at 298.15 K (kcal/mol): -1458.918264424
Atomization free energy at 298.15 K (kcal/mol): -1347.113103367