Molecule SMILES: C(C(=O)C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.10618, 0.98549, 0.86632
Dipole moment mu (Debye): 1.5682
Isotropic polarizability alpha (Bohr^3): 48.68
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1240.2106
Zero-point vibrational energy (Hartree): 0.070879
Internal energy at 0 K (Hartree): -604.146523
Internal energy at 298.15 K (Hartree): -604.137851
Enthalpy at 298.15 K (Hartree): -604.136906
Free energy at 298.15 K (Hartree): -604.181984
Heat capacity at 298.15 K (cal/mol K): 29.124
Atomization energy at 0 K (kcal/mol): -1238.2434294121
Atomization energy at 298.15 K (kcal/mol): -1243.466814328
Atomization enthalpy at 298.15 K (kcal/mol): -1249.984122802
Atomization free energy at 298.15 K (kcal/mol): -1157.2765706511