Molecule SMILES: CC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.94778, 1.73704, 1.50451
Dipole moment mu (Debye): 1.7408
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 878.497
Zero-point vibrational energy (Hartree): 0.12862
Internal energy at 0 K (Hartree): -383.688513
Internal energy at 298.15 K (Hartree): -383.680919
Enthalpy at 298.15 K (Hartree): -383.679975
Free energy at 298.15 K (Hartree): -383.721473
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1554.0505113511
Atomization energy at 298.15 K (kcal/mol): -1563.505816963
Atomization enthalpy at 298.15 K (kcal/mol): -1572.396364475
Atomization free energy at 298.15 K (kcal/mol): -1447.720366319