Molecule SMILES: Cc1coc(cc1=O)F
Rotational constants A, B, C (GHz): 3.25415, 1.32631, 0.94773
Dipole moment mu (Debye): 2.9818
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1134.2081
Zero-point vibrational energy (Hartree): 0.100256
Internal energy at 0 K (Hartree): -481.842885
Internal energy at 298.15 K (Hartree): -481.835266
Enthalpy at 298.15 K (Hartree): -481.834321
Free energy at 298.15 K (Hartree): -481.875195
Heat capacity at 298.15 K (cal/mol K): 28.208
Atomization energy at 0 K (kcal/mol): -1514.1792170001
Atomization energy at 298.15 K (kcal/mol): -1521.841729399
Atomization enthalpy at 298.15 K (kcal/mol): -1529.545029883
Atomization free energy at 298.15 K (kcal/mol): -1418.20171545