Molecule SMILES: c1(=O)c(noc(n1)N)F
Rotational constants A, B, C (GHz): 3.29386, 1.47325, 1.01796
Dipole moment mu (Debye): 5.5355
Isotropic polarizability alpha (Bohr^3): 56.88
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1021.7352
Zero-point vibrational energy (Hartree): 0.064596
Internal energy at 0 K (Hartree): -529.970764
Internal energy at 298.15 K (Hartree): -529.963046
Enthalpy at 298.15 K (Hartree): -529.962101
Free energy at 298.15 K (Hartree): -530.004026
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1148.6119263791
Atomization energy at 298.15 K (kcal/mol): -1153.544774628
Atomization enthalpy at 298.15 K (kcal/mol): -1159.469087097
Atomization free energy at 298.15 K (kcal/mol): -1072.363935298