Molecule SMILES: c1cc(ncc1F)C=O
Rotational constants A, B, C (GHz): 5.26004, 0.99972, 0.84006
Dipole moment mu (Debye): 4.2053
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1224.9971
Zero-point vibrational energy (Hartree): 0.089516
Internal energy at 0 K (Hartree): -460.772581
Internal energy at 298.15 K (Hartree): -460.76557
Enthalpy at 298.15 K (Hartree): -460.764625
Free energy at 298.15 K (Hartree): -460.804477
Heat capacity at 298.15 K (cal/mol K): 25.856
Atomization energy at 0 K (kcal/mol): -1458.134505683
Atomization energy at 298.15 K (kcal/mol): -1465.2899908101
Atomization enthalpy at 298.15 K (kcal/mol): -1472.400295289
Atomization free energy at 298.15 K (kcal/mol): -1368.530613046