Molecule SMILES: c1(c(nnoc1=O)N)F
Rotational constants A, B, C (GHz): 2.40026, 1.92778, 1.0695
Dipole moment mu (Debye): 5.5671
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0947
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 978.8613
Zero-point vibrational energy (Hartree): 0.063896
Internal energy at 0 K (Hartree): -529.940511
Internal energy at 298.15 K (Hartree): -529.933029
Enthalpy at 298.15 K (Hartree): -529.932085
Free energy at 298.15 K (Hartree): -529.972534
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1129.6278966021
Atomization energy at 298.15 K (kcal/mol): -1134.7088369751
Atomization enthalpy at 298.15 K (kcal/mol): -1140.6337769531
Atomization free energy at 298.15 K (kcal/mol): -1052.60242187