Molecule SMILES: CC(=O)C1(C)COC1=O
Rotational constants A, B, C (GHz): 2.23519, 1.47947, 1.31133
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1070.6825
Zero-point vibrational energy (Hartree): 0.133617
Internal energy at 0 K (Hartree): -459.012017
Internal energy at 298.15 K (Hartree): -459.00281
Enthalpy at 298.15 K (Hartree): -459.001866
Free energy at 298.15 K (Hartree): -459.046321
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1716.5282791761
Atomization energy at 298.15 K (kcal/mol): -1725.8599655151
Atomization enthalpy at 298.15 K (kcal/mol): -1735.3428815231
Atomization free energy at 298.15 K (kcal/mol): -1601.658364163