Molecule SMILES: NC1=C(F)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.34435, 1.89503, 1.04889
Dipole moment mu (Debye): 4.7786
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1027.2678
Zero-point vibrational energy (Hartree): 0.088763
Internal energy at 0 K (Hartree): -494.003747
Internal energy at 298.15 K (Hartree): -493.996128
Enthalpy at 298.15 K (Hartree): -493.995183
Free energy at 298.15 K (Hartree): -494.035837
Heat capacity at 298.15 K (cal/mol K): 28.732
Atomization energy at 0 K (kcal/mol): -1305.642288575
Atomization energy at 298.15 K (kcal/mol): -1312.414993212
Atomization enthalpy at 298.15 K (kcal/mol): -1319.525297691
Atomization free energy at 298.15 K (kcal/mol): -1215.543918846