Molecule SMILES: c1(nc(nc(=O)o1)F)N
Rotational constants A, B, C (GHz): 2.10033, 1.96427, 1.01501
Dipole moment mu (Debye): 6.1636
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1020.5663
Zero-point vibrational energy (Hartree): 0.065994
Internal energy at 0 K (Hartree): -530.054575
Internal energy at 298.15 K (Hartree): -530.04737
Enthalpy at 298.15 K (Hartree): -530.046426
Free energy at 298.15 K (Hartree): -530.086577
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1201.204083178
Atomization energy at 298.15 K (kcal/mol): -1206.458843544
Atomization enthalpy at 298.15 K (kcal/mol): -1212.383783522
Atomization free energy at 298.15 K (kcal/mol): -1124.165430757