Molecule SMILES: c1cnc([nH]c1=O)F
Rotational constants A, B, C (GHz): 3.91842, 1.97036, 1.31109
Dipole moment mu (Debye): 1.0023
Isotropic polarizability alpha (Bohr^3): 55.08
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 812.7551
Zero-point vibrational energy (Hartree): 0.074087
Internal energy at 0 K (Hartree): -438.758027
Internal energy at 298.15 K (Hartree): -438.752181
Enthalpy at 298.15 K (Hartree): -438.751237
Free energy at 298.15 K (Hartree): -438.788183
Heat capacity at 298.15 K (cal/mol K): 21.909
Atomization energy at 0 K (kcal/mol): -1204.2456193011
Atomization energy at 298.15 K (kcal/mol): -1210.3537919071
Atomization enthalpy at 298.15 K (kcal/mol): -1216.279359394
Atomization free energy at 298.15 K (kcal/mol): -1129.054353376