Molecule SMILES: c1cc(=O)onc1F
Rotational constants A, B, C (GHz): 5.73175, 1.60945, 1.2566
Dipole moment mu (Debye): 4.4018
Isotropic polarizability alpha (Bohr^3): 52.05
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 828.8818
Zero-point vibrational energy (Hartree): 0.059651
Internal energy at 0 K (Hartree): -458.559961
Internal energy at 298.15 K (Hartree): -458.554006
Enthalpy at 298.15 K (Hartree): -458.553062
Free energy at 298.15 K (Hartree): -458.590317
Heat capacity at 298.15 K (cal/mol K): 21.887
Atomization energy at 0 K (kcal/mol): -1092.228360202
Atomization energy at 298.15 K (kcal/mol): -1097.379581583
Atomization enthalpy at 298.15 K (kcal/mol): -1102.712153065
Atomization free energy at 298.15 K (kcal/mol): -1023.90016021