Molecule SMILES: Cc1c[nH]c(nc1=O)F
Rotational constants A, B, C (GHz): 3.28134, 1.36161, 0.96798
Dipole moment mu (Debye): 6.7074
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1115.5481
Zero-point vibrational energy (Hartree): 0.101295
Internal energy at 0 K (Hartree): -478.041267
Internal energy at 298.15 K (Hartree): -478.033582
Enthalpy at 298.15 K (Hartree): -478.032638
Free energy at 298.15 K (Hartree): -478.073628
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -1477.790597599
Atomization energy at 298.15 K (kcal/mol): -1485.4110668951
Atomization enthalpy at 298.15 K (kcal/mol): -1493.1149948881
Atomization free energy at 298.15 K (kcal/mol): -1381.484908842