Molecule SMILES: NC1=CN=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.31326, 1.42099, 0.99537
Dipole moment mu (Debye): 1.909
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1066.5574
Zero-point vibrational energy (Hartree): 0.090115
Internal energy at 0 K (Hartree): -494.066705
Internal energy at 298.15 K (Hartree): -494.05943
Enthalpy at 298.15 K (Hartree): -494.058486
Free energy at 298.15 K (Hartree): -494.098418
Heat capacity at 298.15 K (cal/mol K): 27.887
Atomization energy at 0 K (kcal/mol): -1345.149000197
Atomization energy at 298.15 K (kcal/mol): -1352.1375679301
Atomization enthalpy at 298.15 K (kcal/mol): -1359.2484999181
Atomization free energy at 298.15 K (kcal/mol): -1254.814059575