Molecule SMILES: FC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.99766, 1.87274, 1.27531
Dipole moment mu (Debye): 2.1188
Isotropic polarizability alpha (Bohr^3): 57.95
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0821
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 834.4874
Zero-point vibrational energy (Hartree): 0.071671
Internal energy at 0 K (Hartree): -438.658635
Internal energy at 298.15 K (Hartree): -438.652465
Enthalpy at 298.15 K (Hartree): -438.651521
Free energy at 298.15 K (Hartree): -438.689185
Heat capacity at 298.15 K (cal/mol K): 22.956
Atomization energy at 0 K (kcal/mol): -1141.876244773
Atomization energy at 298.15 K (kcal/mol): -1147.781104463
Atomization enthalpy at 298.15 K (kcal/mol): -1153.70667195
Atomization free energy at 298.15 K (kcal/mol): -1066.932217394