Molecule SMILES: CC(=O)C1COC(=O)C1
Rotational constants A, B, C (GHz): 3.86001, 0.97235, 0.89383
Dipole moment mu (Debye): 4.6102
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1311.2373
Zero-point vibrational energy (Hartree): 0.13529
Internal energy at 0 K (Hartree): -459.031301
Internal energy at 298.15 K (Hartree): -459.02258
Enthalpy at 298.15 K (Hartree): -459.021636
Free energy at 298.15 K (Hartree): -459.066481
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1728.6291627321
Atomization energy at 298.15 K (kcal/mol): -1738.2658184451
Atomization enthalpy at 298.15 K (kcal/mol): -1747.7487344531
Atomization free energy at 298.15 K (kcal/mol): -1614.308945603