Molecule SMILES: CC1=NC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.21472, 1.39004, 0.9763
Dipole moment mu (Debye): 4.285
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1118.8941
Zero-point vibrational energy (Hartree): 0.100545
Internal energy at 0 K (Hartree): -477.999052
Internal energy at 298.15 K (Hartree): -477.991311
Enthalpy at 298.15 K (Hartree): -477.990367
Free energy at 298.15 K (Hartree): -478.031657
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1451.300305164
Atomization energy at 298.15 K (kcal/mol): -1458.885633956
Atomization enthalpy at 298.15 K (kcal/mol): -1466.589561949
Atomization free energy at 298.15 K (kcal/mol): -1355.147728603