Molecule SMILES: CCC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.50462, 1.39984, 1.23343
Dipole moment mu (Debye): 2.4519
Isotropic polarizability alpha (Bohr^3): 47.54
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 976.6195
Zero-point vibrational energy (Hartree): 0.089678
Internal energy at 0 K (Hartree): -530.123843
Internal energy at 298.15 K (Hartree): -530.115485
Enthalpy at 298.15 K (Hartree): -530.114541
Free energy at 298.15 K (Hartree): -530.158279
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1264.192809089
Atomization energy at 298.15 K (kcal/mol): -1270.5017845751
Atomization enthalpy at 298.15 K (kcal/mol): -1277.6133440721
Atomization free energy at 298.15 K (kcal/mol): -1178.5949339081