Molecule SMILES: COCCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.53376, 0.55916, 0.55307
Dipole moment mu (Debye): 2.7798
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3414
Electronic spatial extent r2 (Bohr^2): 1962.0148
Zero-point vibrational energy (Hartree): 0.142293
Internal energy at 0 K (Hartree): -570.592526
Internal energy at 298.15 K (Hartree): -570.582549
Enthalpy at 298.15 K (Hartree): -570.581605
Free energy at 298.15 K (Hartree): -570.62915
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1653.7623189601
Atomization energy at 298.15 K (kcal/mol): -1663.498748604
Atomization enthalpy at 298.15 K (kcal/mol): -1673.574660617
Atomization free energy at 298.15 K (kcal/mol): -1533.6683915221