Molecule SMILES: Cn1ccnc(c1=O)F
Rotational constants A, B, C (GHz): 2.53219, 1.82202, 1.06661
Dipole moment mu (Debye): 5.0993
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1031.4075
Zero-point vibrational energy (Hartree): 0.101399
Internal energy at 0 K (Hartree): -478.028731
Internal energy at 298.15 K (Hartree): -478.021138
Enthalpy at 298.15 K (Hartree): -478.020194
Free energy at 298.15 K (Hartree): -478.061286
Heat capacity at 298.15 K (cal/mol K): 27.683
Atomization energy at 0 K (kcal/mol): -1469.924144775
Atomization energy at 298.15 K (kcal/mol): -1477.602344899
Atomization enthalpy at 298.15 K (kcal/mol): -1485.306272892
Atomization free energy at 298.15 K (kcal/mol): -1373.740192764