Molecule SMILES: CC(=O)C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.24001, 1.33724, 1.24227
Dipole moment mu (Debye): 2.2736
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1067.496
Zero-point vibrational energy (Hartree): 0.134882
Internal energy at 0 K (Hartree): -421.777986
Internal energy at 298.15 K (Hartree): -421.770097
Enthalpy at 298.15 K (Hartree): -421.769153
Free energy at 298.15 K (Hartree): -421.811052
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1706.3475731601
Atomization energy at 298.15 K (kcal/mol): -1716.5069438701
Atomization enthalpy at 298.15 K (kcal/mol): -1725.989859878
Atomization free energy at 298.15 K (kcal/mol): -1590.9568256771