Molecule SMILES: c1c[nH]nc(c1=NO)F
Rotational constants A, B, C (GHz): 3.13668, 1.4984, 1.01401
Dipole moment mu (Debye): 3.5992
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1056.0852
Zero-point vibrational energy (Hartree): 0.089356
Internal energy at 0 K (Hartree): -493.983211
Internal energy at 298.15 K (Hartree): -493.975644
Enthalpy at 298.15 K (Hartree): -493.974699
Free energy at 298.15 K (Hartree): -494.01548
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1292.755763751
Atomization energy at 298.15 K (kcal/mol): -1299.561098856
Atomization enthalpy at 298.15 K (kcal/mol): -1306.671403335
Atomization free energy at 298.15 K (kcal/mol): -1202.7697181331