Molecule SMILES: c1nc(nc(n1)F)CO
Rotational constants A, B, C (GHz): 2.96248, 1.37721, 0.94563
Dipole moment mu (Debye): 1.4971
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0682
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1118.1419
Zero-point vibrational energy (Hartree): 0.089911
Internal energy at 0 K (Hartree): -494.083326
Internal energy at 298.15 K (Hartree): -494.07593
Enthalpy at 298.15 K (Hartree): -494.074986
Free energy at 298.15 K (Hartree): -494.116176
Heat capacity at 298.15 K (cal/mol K): 26.199
Atomization energy at 0 K (kcal/mol): -1355.578827286
Atomization energy at 298.15 K (kcal/mol): -1362.4914664301
Atomization enthalpy at 298.15 K (kcal/mol): -1369.6023984181
Atomization free energy at 298.15 K (kcal/mol): -1265.957364397