Molecule SMILES: c1cncc(c1C=O)F
Rotational constants A, B, C (GHz): 3.16187, 1.4781, 1.00724
Dipole moment mu (Debye): 2.5198
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1061.489
Zero-point vibrational energy (Hartree): 0.089743
Internal energy at 0 K (Hartree): -460.771356
Internal energy at 298.15 K (Hartree): -460.764337
Enthalpy at 298.15 K (Hartree): -460.763393
Free energy at 298.15 K (Hartree): -460.80323
Heat capacity at 298.15 K (cal/mol K): 25.742
Atomization energy at 0 K (kcal/mol): -1457.3658071581
Atomization energy at 298.15 K (kcal/mol): -1464.5162722131
Atomization enthalpy at 298.15 K (kcal/mol): -1471.627204201
Atomization free energy at 298.15 K (kcal/mol): -1367.748109323