Molecule SMILES: c1cnc(c(n1)C=O)F
Rotational constants A, B, C (GHz): 3.15513, 1.56749, 1.04722
Dipole moment mu (Debye): 3.8076
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1017.4803
Zero-point vibrational energy (Hartree): 0.077938
Internal energy at 0 K (Hartree): -476.824879
Internal energy at 298.15 K (Hartree): -476.818022
Enthalpy at 298.15 K (Hartree): -476.817078
Free energy at 298.15 K (Hartree): -476.856678
Heat capacity at 298.15 K (cal/mol K): 24.75
Atomization energy at 0 K (kcal/mol): -1342.347800021
Atomization energy at 298.15 K (kcal/mol): -1348.710741281
Atomization enthalpy at 298.15 K (kcal/mol): -1355.228677264
Atomization free energy at 298.15 K (kcal/mol): -1259.060412978