Molecule SMILES: c1cnc(nc1F)C=O
Rotational constants A, B, C (GHz): 3.79813, 1.19675, 0.91002
Dipole moment mu (Debye): 3.6926
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1134.7884
Zero-point vibrational energy (Hartree): 0.077904
Internal energy at 0 K (Hartree): -476.831549
Internal energy at 298.15 K (Hartree): -476.824655
Enthalpy at 298.15 K (Hartree): -476.823711
Free energy at 298.15 K (Hartree): -476.863472
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1346.533285051
Atomization energy at 298.15 K (kcal/mol): -1352.873008478
Atomization enthalpy at 298.15 K (kcal/mol): -1359.390944461
Atomization free energy at 298.15 K (kcal/mol): -1263.323709124