Molecule SMILES: CC1=C(F)OC(=N)C=C1
Rotational constants A, B, C (GHz): 3.0104, 1.42741, 0.97414
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1139.5159
Zero-point vibrational energy (Hartree): 0.112046
Internal energy at 0 K (Hartree): -461.95216
Internal energy at 298.15 K (Hartree): -461.944275
Enthalpy at 298.15 K (Hartree): -461.94333
Free energy at 298.15 K (Hartree): -461.984773
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1570.4793244801
Atomization energy at 298.15 K (kcal/mol): -1578.863472229
Atomization enthalpy at 298.15 K (kcal/mol): -1587.1597687181
Atomization free energy at 298.15 K (kcal/mol): -1467.954394024