Molecule SMILES: Cc1cc(=O)oc(c1)F
Rotational constants A, B, C (GHz): 2.01011, 1.74886, 0.94064
Dipole moment mu (Debye): 4.6747
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1149.3321
Zero-point vibrational energy (Hartree): 0.099625
Internal energy at 0 K (Hartree): -481.860509
Internal energy at 298.15 K (Hartree): -481.852807
Enthalpy at 298.15 K (Hartree): -481.851863
Free energy at 298.15 K (Hartree): -481.89299
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1525.2384356161
Atomization energy at 298.15 K (kcal/mol): -1532.848864768
Atomization enthalpy at 298.15 K (kcal/mol): -1540.552792761
Atomization free energy at 298.15 K (kcal/mol): -1429.3682381051