Molecule SMILES: Cc1ccoc(=O)c1F
Rotational constants A, B, C (GHz): 2.35702, 1.83722, 1.0391
Dipole moment mu (Debye): 5.1949
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1060.8257
Zero-point vibrational energy (Hartree): 0.099839
Internal energy at 0 K (Hartree): -481.848809
Internal energy at 298.15 K (Hartree): -481.841045
Enthalpy at 298.15 K (Hartree): -481.840101
Free energy at 298.15 K (Hartree): -481.881397
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1517.8965803161
Atomization energy at 298.15 K (kcal/mol): -1525.4681039101
Atomization enthalpy at 298.15 K (kcal/mol): -1533.1720319031
Atomization free energy at 298.15 K (kcal/mol): -1422.093526268