Molecule SMILES: CC1=NOC(=N)C=C1F
Rotational constants A, B, C (GHz): 3.09019, 1.40516, 0.97175
Dipole moment mu (Debye): 2.7997
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1122.2074
Zero-point vibrational energy (Hartree): 0.099366
Internal energy at 0 K (Hartree): -477.958326
Internal energy at 298.15 K (Hartree): -477.950554
Enthalpy at 298.15 K (Hartree): -477.94961
Free energy at 298.15 K (Hartree): -477.990782
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1425.74437363
Atomization energy at 298.15 K (kcal/mol): -1433.310249643
Atomization enthalpy at 298.15 K (kcal/mol): -1441.014177636
Atomization free energy at 298.15 K (kcal/mol): -1329.4982982281