Molecule SMILES: c1c(nc(=O)[nH]n1)F
Rotational constants A, B, C (GHz): 4.00315, 2.00435, 1.33561
Dipole moment mu (Debye): 3.8054
Isotropic polarizability alpha (Bohr^3): 51.67
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0908
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 787.5502
Zero-point vibrational energy (Hartree): 0.061819
Internal energy at 0 K (Hartree): -454.776823
Internal energy at 298.15 K (Hartree): -454.771024
Enthalpy at 298.15 K (Hartree): -454.77008
Free energy at 298.15 K (Hartree): -454.807087
Heat capacity at 298.15 K (cal/mol K): 21.164
Atomization energy at 0 K (kcal/mol): -1067.436107121
Atomization energy at 298.15 K (kcal/mol): -1072.684592397
Atomization enthalpy at 298.15 K (kcal/mol): -1078.017163879
Atomization free energy at 298.15 K (kcal/mol): -998.689986135