Molecule SMILES: CC1=C(F)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.33028, 1.85543, 1.03962
Dipole moment mu (Debye): 3.5679
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0692
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1061.9018
Zero-point vibrational energy (Hartree): 0.099492
Internal energy at 0 K (Hartree): -477.953938
Internal energy at 298.15 K (Hartree): -477.946019
Enthalpy at 298.15 K (Hartree): -477.945075
Free energy at 298.15 K (Hartree): -477.986769
Heat capacity at 298.15 K (cal/mol K): 28.786
Atomization energy at 0 K (kcal/mol): -1422.990864138
Atomization energy at 298.15 K (kcal/mol): -1430.464496328
Atomization enthalpy at 298.15 K (kcal/mol): -1438.168424321
Atomization free energy at 298.15 K (kcal/mol): -1326.980104611