Molecule SMILES: Cc1cc(=O)onc1F
Rotational constants A, B, C (GHz): 3.1139, 1.40331, 0.97315
Dipole moment mu (Debye): 5.1535
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0897
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1097.4126
Zero-point vibrational energy (Hartree): 0.087387
Internal energy at 0 K (Hartree): -497.858911
Internal energy at 298.15 K (Hartree): -497.851325
Enthalpy at 298.15 K (Hartree): -497.850381
Free energy at 298.15 K (Hartree): -497.891271
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1375.63150489
Atomization energy at 298.15 K (kcal/mol): -1382.425544833
Atomization enthalpy at 298.15 K (kcal/mol): -1389.5364768211
Atomization free energy at 298.15 K (kcal/mol): -1286.062752757