Molecule SMILES: C1C(CC1=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.66828, 0.99677, 0.93266
Dipole moment mu (Debye): 1.3663
Isotropic polarizability alpha (Bohr^3): 54.95
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1192.8636
Zero-point vibrational energy (Hartree): 0.09614
Internal energy at 0 K (Hartree): -568.207895
Internal energy at 298.15 K (Hartree): -568.199857
Enthalpy at 298.15 K (Hartree): -568.198913
Free energy at 298.15 K (Hartree): -568.241651
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1413.0881446091
Atomization energy at 298.15 K (kcal/mol): -1420.487103228
Atomization enthalpy at 298.15 K (kcal/mol): -1428.191031221
Atomization free energy at 298.15 K (kcal/mol): -1317.9364449031