Molecule SMILES: Cc1cocc(c1=O)F
Rotational constants A, B, C (GHz): 2.39264, 1.75136, 1.01749
Dipole moment mu (Debye): 4.0496
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1072.8747
Zero-point vibrational energy (Hartree): 0.100331
Internal energy at 0 K (Hartree): -481.830498
Internal energy at 298.15 K (Hartree): -481.82284
Enthalpy at 298.15 K (Hartree): -481.821896
Free energy at 298.15 K (Hartree): -481.862789
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1506.4062630171
Atomization energy at 298.15 K (kcal/mol): -1514.044302565
Atomization enthalpy at 298.15 K (kcal/mol): -1521.748230558
Atomization free energy at 298.15 K (kcal/mol): -1410.4168387961