Molecule SMILES: c1cncc(c1F)C=O
Rotational constants A, B, C (GHz): 2.57399, 1.5946, 0.98462
Dipole moment mu (Debye): 3.2381
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1078.294
Zero-point vibrational energy (Hartree): 0.090036
Internal energy at 0 K (Hartree): -460.777766
Internal energy at 298.15 K (Hartree): -460.770756
Enthalpy at 298.15 K (Hartree): -460.769812
Free energy at 298.15 K (Hartree): -460.80958
Heat capacity at 298.15 K (cal/mol K): 25.73
Atomization energy at 0 K (kcal/mol): -1461.388139848
Atomization energy at 298.15 K (kcal/mol): -1468.5442524841
Atomization enthalpy at 298.15 K (kcal/mol): -1475.655184472
Atomization free energy at 298.15 K (kcal/mol): -1371.732791473