Molecule SMILES: Cc1c(=O)[nH]cnc1F
Rotational constants A, B, C (GHz): 2.36865, 1.85079, 1.04563
Dipole moment mu (Debye): 2.3748
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1040.6674
Zero-point vibrational energy (Hartree): 0.101819
Internal energy at 0 K (Hartree): -478.054261
Internal energy at 298.15 K (Hartree): -478.046651
Enthalpy at 298.15 K (Hartree): -478.045707
Free energy at 298.15 K (Hartree): -478.086767
Heat capacity at 298.15 K (cal/mol K): 27.795
Atomization energy at 0 K (kcal/mol): -1485.944449545
Atomization energy at 298.15 K (kcal/mol): -1493.611982016
Atomization enthalpy at 298.15 K (kcal/mol): -1501.315910009
Atomization free energy at 298.15 K (kcal/mol): -1389.729749593