Molecule SMILES: c1c(nc(oc1=O)F)N
Rotational constants A, B, C (GHz): 2.02863, 1.90426, 0.98227
Dipole moment mu (Debye): 5.1572
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1064.7764
Zero-point vibrational energy (Hartree): 0.077182
Internal energy at 0 K (Hartree): -513.987715
Internal energy at 298.15 K (Hartree): -513.980082
Enthalpy at 298.15 K (Hartree): -513.979137
Free energy at 298.15 K (Hartree): -514.020209
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1307.853002782
Atomization energy at 298.15 K (kcal/mol): -1313.7283695491
Atomization enthalpy at 298.15 K (kcal/mol): -1320.2456780231
Atomization free energy at 298.15 K (kcal/mol): -1224.745710822