Molecule SMILES: Cc1c(c(=O)cco1)F
Rotational constants A, B, C (GHz): 2.34792, 1.83915, 1.03798
Dipole moment mu (Debye): 4.7466
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1059.9966
Zero-point vibrational energy (Hartree): 0.10006
Internal energy at 0 K (Hartree): -481.834496
Internal energy at 298.15 K (Hartree): -481.826767
Enthalpy at 298.15 K (Hartree): -481.825823
Free energy at 298.15 K (Hartree): -481.866927
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1508.9150439991
Atomization energy at 298.15 K (kcal/mol): -1516.5085304081
Atomization enthalpy at 298.15 K (kcal/mol): -1524.2124584011
Atomization free energy at 298.15 K (kcal/mol): -1413.013471038