Molecule SMILES: CCCC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.95651, 0.8572, 0.77653
Dipole moment mu (Debye): 1.8425
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3588
Electronic spatial extent r2 (Bohr^2): 1498.1906
Zero-point vibrational energy (Hartree): 0.142131
Internal energy at 0 K (Hartree): -570.60397
Internal energy at 298.15 K (Hartree): -570.594014
Enthalpy at 298.15 K (Hartree): -570.59307
Free energy at 298.15 K (Hartree): -570.639694
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1660.9435319561
Atomization energy at 298.15 K (kcal/mol): -1670.6931392891
Atomization enthalpy at 298.15 K (kcal/mol): -1680.7690513021
Atomization free energy at 298.15 K (kcal/mol): -1540.2848464181