Molecule SMILES: OCC1(CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.00738, 1.69014, 1.22859
Dipole moment mu (Debye): 2.8791
Isotropic polarizability alpha (Bohr^3): 50.42
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1008.7126
Zero-point vibrational energy (Hartree): 0.09553
Internal energy at 0 K (Hartree): -605.296345
Internal energy at 298.15 K (Hartree): -605.2877
Enthalpy at 298.15 K (Hartree): -605.286756
Free energy at 298.15 K (Hartree): -605.330477
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1331.9154628961
Atomization energy at 298.15 K (kcal/mol): -1338.932896043
Atomization enthalpy at 298.15 K (kcal/mol): -1346.6368240361
Atomization free energy at 298.15 K (kcal/mol): -1236.7436829021