Molecule SMILES: OC1=C(F)NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.0457, 1.40159, 0.95987
Dipole moment mu (Debye): 2.0343
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1117.6556
Zero-point vibrational energy (Hartree): 0.101345
Internal energy at 0 K (Hartree): -478.002227
Internal energy at 298.15 K (Hartree): -477.994545
Enthalpy at 298.15 K (Hartree): -477.993601
Free energy at 298.15 K (Hartree): -478.034261
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1453.292646239
Atomization energy at 298.15 K (kcal/mol): -1460.914998062
Atomization enthalpy at 298.15 K (kcal/mol): -1468.618926055
Atomization free energy at 298.15 K (kcal/mol): -1356.7817620391