Molecule SMILES: Cc1cc(n[nH]c1=O)F
Rotational constants A, B, C (GHz): 3.10554, 1.36681, 0.95461
Dipole moment mu (Debye): 1.9815
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1122.5967
Zero-point vibrational energy (Hartree): 0.101194
Internal energy at 0 K (Hartree): -478.020153
Internal energy at 298.15 K (Hartree): -478.012583
Enthalpy at 298.15 K (Hartree): -478.011639
Free energy at 298.15 K (Hartree): -478.05237
Heat capacity at 298.15 K (cal/mol K): 28.221
Atomization energy at 0 K (kcal/mol): -1464.541372573
Atomization energy at 298.15 K (kcal/mol): -1472.2340054041
Atomization enthalpy at 298.15 K (kcal/mol): -1479.9379333971
Atomization free energy at 298.15 K (kcal/mol): -1368.1453225201