Molecule SMILES: c1(c(=O)onc(n1)F)N
Rotational constants A, B, C (GHz): 3.26682, 1.47359, 1.01552
Dipole moment mu (Debye): 4.6366
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 1015.9783
Zero-point vibrational energy (Hartree): 0.065616
Internal energy at 0 K (Hartree): -529.98088
Internal energy at 298.15 K (Hartree): -529.973851
Enthalpy at 298.15 K (Hartree): -529.972907
Free energy at 298.15 K (Hartree): -530.012529
Heat capacity at 298.15 K (cal/mol K): 26.145
Atomization energy at 0 K (kcal/mol): -1154.959807423
Atomization energy at 298.15 K (kcal/mol): -1160.325009373
Atomization enthalpy at 298.15 K (kcal/mol): -1166.249949351
Atomization free energy at 298.15 K (kcal/mol): -1077.699644325