Molecule SMILES: Cc1c(=O)occ(n1)F
Rotational constants A, B, C (GHz): 3.04982, 1.43189, 0.98024
Dipole moment mu (Debye): 1.0888
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0873
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1086.89
Zero-point vibrational energy (Hartree): 0.087708
Internal energy at 0 K (Hartree): -497.895899
Internal energy at 298.15 K (Hartree): -497.888396
Enthalpy at 298.15 K (Hartree): -497.887452
Free energy at 298.15 K (Hartree): -497.928174
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1398.841807782
Atomization energy at 298.15 K (kcal/mol): -1405.6879309721
Atomization enthalpy at 298.15 K (kcal/mol): -1412.79886296
Atomization free energy at 298.15 K (kcal/mol): -1309.219717384